smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1 | -1.938088 | CHEMBL4225923 | Equilibrium solubility of the compound in citrate buffer at pH 5.3 by HPLC method | 459.583 | 4.50042 | 108.71 | 0.26087 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | -3.703335 | CHEMBL4866960 | Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis | 5,077.836 | -22.82002 | 2,130.65 | 0.653153 |
COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | -1.967519 | CHEMBL1257096 | Aqueous solubility of the compound | 419.428 | 2.9648 | 97.79 | 0.428571 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)O[C@H]4CC[C@H](C(=O)O)CC4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C | -6.102614 | CHEMBL1922391 | Solubility of the compound at pH 7.4 | 1,266.527 | 8.50392 | 340.82 | 0.345455 |
Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1 | -1.726305 | CHEMBL520237 | Aqueous solubility of the compound | 532.482 | 3.2532 | 105.67 | 0.35 |
CC(C)C(NC(=O)OCc1cnccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1 | -3.588201 | CHEMBL345121 | Solubility (buffer pH 4) | 654.768 | 4.1386 | 164.66 | 0.333333 |
CCN(CC)c1ccc(/C=C2/SC(Nc3ccccc3)=NC2=O)cc1 | -6.545894 | CHEMBL3401991 | Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay | 351.475 | 4.6152 | 44.7 | 0.2 |
Cc1cc(C)n(-c2nc(O)cc(-c3ccccc3)n2)n1 | -5 | CHEMBL2098048 | Aqueous solubility of compound at pH 7.4 | 266.304 | 2.65174 | 63.83 | 0.133333 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | -3.69897 | CHEMBL4873689 | Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis | 4,432.025 | -17.34576 | 1,798.89 | 0.632653 |
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | -1.049663 | CHEMBL4555551 | Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis | 890.977 | 3.0529 | 198.25 | 0.636364 |
O=C([C@@H]1CCNC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 | -4.90309 | CHEMBL591482 | Aqueous solubility of the compound | 545.605 | 2.417 | 112.65 | 0.434783 |
COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2)[nH]1)C(C)C | -5.494475 | CHEMBL3765513 | Solubility in pH 7.3 buffer | 843.021 | 7.574 | 174.64 | 0.44186 |
O=[N+]([O-])c1cn2c(n1)[S+]([O-])CC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 | -4.674994 | CHEMBL4218022 | Aqueous solubility in pH 7 buffer | 468.413 | 3.4585 | 115.37 | 0.263158 |
N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1 | -3.278189 | CHEMBL2048866 | Equilibrium solubility of the compound in phosphate buffer after 24 hrs at pH 7.4 | 337.832 | 2.5914 | 75.43 | 0.333333 |
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 | -5.14989 | CHEMBL3327066 | Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 | 371.403 | 3.864 | 61.44 | 0.555556 |
Cc1ccc(CS(=O)(=O)NC(=O)C2(C)CCN(c3nc4c(cc3C#N)C(=O)OC4)CC2)cc1 | -4.266001 | CHEMBL5288115 | Solubility of compound in water incubated for 24 hrs under shaking condition by LC-MS/MS analysis | 468.535 | 2.1848 | 129.46 | 0.391304 |
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | -3.969868 | CHEMBL1790041 | Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay | 314.411 | 1.459 | 83.58 | 0.538462 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC5=NCCN5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | -2.278968 | CHEMBL4443983 | Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis | 807.898 | 3.63682 | 250.09 | 0.487805 |
COc1ccc(N(C)c2cc(Br)cc(C(=O)NC3CC3)c2)cc1 | -6.370219 | CHEMBL2420880 | Aqueous solubility of the compound at pH 7.4 after 4 hrs by HPLC-UV method | 375.266 | 4.1178 | 41.57 | 0.277778 |
CCn1nc(-c2cccc(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2 | -4.545155 | CHEMBL1094980 | Solubility in aqueous buffer at pH 7.4 | 317.736 | 1.1771 | 82.67 | 0.214286 |
CCCCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 | -4.019419 | CHEMBL3397373 | Aqueous solubility of the compound by HPLC method | 444.435 | 3.4223 | 96.65 | 0.5 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2S(=O)(=O)O)[C@H](O)[C@H](C)O1 | -2.905665 | CHEMBL601474 | Aqueous solubility at pH 7.4 | 1,448.565 | 2.023 | 458.79 | 0.444444 |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | -3.69897 | CHEMBL4846668 | Solubility of the compound in lactate at pH 3 by UPLC analysis | 4,421.95 | -22.83216 | 1,914.23 | 0.612565 |
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1 | -4.69897 | CHEMBL46817 | Aqueous solubility by turbidimetric analysis | 325.441 | 4.02654 | 53.94 | 0.235294 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)oc2ccccc12 | -3.647906 | CHEMBL586043 | Aqueous solubility at pH 7.4 | 444.535 | 3.67242 | 87.47 | 0.346154 |
CCCCCCCCc1ccc(OCC(=O)COc2ccc3[nH]c(C(=O)O)cc3c2)cc1 | -4.716735 | CHEMBL259823 | Solubility in sodium phosphate buffer at pH 7.4 | 437.536 | 5.796 | 88.62 | 0.384615 |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2 | -3.79588 | CHEMBL560102 | Solubility at pH 7 | 475.597 | 3.287 | 97.2 | 0.461538 |
O=S(=O)(/N=C(\NCCCCN1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1 | -4.958607 | CHEMBL576673 | Aqueous solubility in 0.01M phosphate buffered saline at pH 7.4 by turbidimetric solubility assay | 598.6 | 6.0074 | 77.37 | 0.333333 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C | -5.09691 | CHEMBL2409175 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs | 361.409 | 3.1857 | 107.14 | 0.263158 |
Cc1ccc(NC(=O)[C@@H]2CC[C@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1 | -3.053057 | CHEMBL5275489 | Solubility of compound at pH 7.4 | 485.636 | 4.19282 | 86.28 | 0.428571 |
O=c1nc2n(CCCC(F)(F)F)nc(-c3cccc(C(F)(F)F)c3)nc-2c(=O)n1CC1CC1 | -3.69897 | CHEMBL1096941 | Solubility in aqueous buffer at pH 7.4 | 473.377 | 3.7381 | 82.67 | 0.45 |
Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2 | -5.455932 | CHEMBL5078176 | Solubility of the compound at pH 7.4 | 512.488 | 4.99332 | 102.44 | 0.307692 |
CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O | -4.508638 | CHEMBL4874589 | Aqueous solubility of the compound at pH 7.4 | 406.49 | 1.5623 | 94.22 | 0.363636 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | -3.69897 | CHEMBL4865624 | Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis | 5,113.877 | -23.58475 | 2,157.91 | 0.641256 |
CCOC(=O)[C@H](CCCNC(=N)N)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 | -4.005775 | CHEMBL3800340 | Solubility in water at pH 7 by UV-vis spectrophotometric analysis | 912.047 | 4.03869 | 301.54 | 0.543478 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | -1.730487 | CHEMBL20 | Solubility, pH 7.2 phosphate buffer at 32 degree C | 222.251 | -0.8561 | 115.04 | 0.25 |
O=C1C(=O)N(CC23CC4CC(CC(C4)C2)C3)C(=O)N1CCN(CCN1C(=O)C(=O)N(CC23CC4CC(CC(C4)C2)C3)C1=O)CCN1C(=O)C(=O)N(CC23CC4CC(CC(C4)C2)C3)C1=O | -3.187087 | CHEMBL4645623 | Solubility of compound in pH 7.4 sodium phosphate buffer | 882.072 | 4.31 | 176.31 | 0.8125 |
Cc1csc(C(C)(O)c2nnc(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1 | -4.161151 | CHEMBL3088175 | Aqueous solubility of the compound | 435.485 | 3.22042 | 101.64 | 0.235294 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | -5.200659 | CHEMBL1336 | Aqueous solubility in NaH2PO4 at pH 7.4 after 24 hrs by HPLC | 464.831 | 5.5497 | 92.35 | 0.095238 |
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F | -2.972177 | CHEMBL1210373 | Solubility of the compound in 50 mM phosphate buffer at pH 6.5 by lyophilisation solubility assay | 415.509 | 3.72092 | 63.69 | 0.478261 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccccc3F)c(O)cc(O)c12 | -4.022276 | CHEMBL3354448 | Aqueous solubility of the compound at 1 mM by UV spectroscopic assay | 453.422 | 3.4594 | 143.39 | 0.125 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)cs1 | -5.069973 | CHEMBL347565 | Solubility (buffer pH 4) | 704.894 | 5.4367 | 158.92 | 0.432432 |
COc1cccc2c(=O)c3c([nH]c12)CCC(C)(C)C3 | -4.040959 | CHEMBL1802647 | Aqueous solubility of compound at pH 7.4 by HPLC analysis | 257.333 | 3.0516 | 42.09 | 0.4375 |
CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc(C#N)c1C | -4.008774 | CHEMBL2419440 | Aqueous solubility of the compound at pH 6.8 after 20 hrs by HPLC analysis | 365.44 | 4.7388 | 67.39 | 0.130435 |
CC(C)c1cc(C2CCCN2C(=O)NCC23CC4CC(CC(C4)C2)C3)no1 | -3.60206 | CHEMBL3633676 | Solubility of compound in sodium phosphate buffer at pH 7.4 | 371.525 | 4.8609 | 58.37 | 0.818182 |
CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 | -3.675718 | CHEMBL559844 | Solubility at pH 7 | 432.532 | 1.8307 | 91.21 | 0.391304 |
NS(=O)(=O)c1cc2c(s1)[S+]([O-])CCC2O | -1.347904 | CHEMBL158363 | Solubility (pH 7.4 buffer ar 25 degree C) | 267.353 | -0.0598 | 103.45 | 0.428571 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1 | -3.259637 | CHEMBL4754081 | Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample | 413.497 | 3.2999 | 88.91 | 0.545455 |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O | -3.473661 | CHEMBL320800 | Aqueous solubility in phosphate buffer of pH 7.4 | 731.891 | 2.8502 | 176.35 | 0.45 |
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1 | -6.69897 | CHEMBL4167096 | Solubility in aqueous buffer at pH 7.4 | 509.531 | 4.59768 | 109.15 | 0.227273 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -3.364516 | CHEMBL752 | Apparent solubility of the compound in sodium phosphate buffer at pH 6.5 measured after 24 hrs by nitrogen detection method | 347.224 | -1.863 | 186.07 | 0.5 |
COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1 | -2.134062 | CHEMBL87280 | Aqueous solubility | 476.574 | 4.8564 | 65.71 | 0.222222 |
COC(=O)C1=C(CN2CCOCC2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl | -3.005405 | CHEMBL4071181 | Solubility of compound in phosphate buffer at pH 6.5 after one night incubation by HPLC-UV method | 480.949 | 2.1469 | 96.28 | 0.380952 |
CN(C)CCOc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 | -4.58556 | CHEMBL3634651 | Solubility of compound in water at 0.1 to 10 ug/ml by UV spectrophotometry | 357.362 | 2.5172 | 103.37 | 0.210526 |
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1ccco1 | -6.39794 | CHEMBL247148 | Aqueous solubility of the compound | 485.993 | 3.9418 | 87.71 | 0.25 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCC3CCCO3)c(O)cc(O)c12 | -4.408935 | CHEMBL3354459 | Aqueous solubility of the compound at 1 mM by UV spectroscopic assay | 415.398 | 2.2566 | 152.62 | 0.285714 |
COc1cc2[nH]c(C)c(C)c(=O)c2cc1Cl | -5.30103 | CHEMBL1255731 | Aqueous solubility of the compound at pH 7.4 by HPLC analysis | 237.686 | 2.80694 | 42.09 | 0.25 |
O=C(CCCCCCC(=O)Nc1ccccc1)NO | -3.422138 | CHEMBL98 | Aqueous solubility of compound by HPLC method | 264.325 | 2.4711 | 78.43 | 0.428571 |
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cc(F)cc(F)c3)cc2)n1 | -3.477556 | CHEMBL188069 | Solubility at pH 7.4 | 605.642 | 4.5178 | 149.44 | 0.28125 |
NC(=O)c1ccc(-c2cc(-c3ccc(-c4nccs4)cc3)nc(-c3ccco3)c2)cc1 | -3.90309 | CHEMBL4249055 | Solubility in pH 6 MES buffer by dynamic light scattering assay | 423.497 | 5.898 | 82.01 | 0 |
COc1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)ncn1 | -4.657577 | CHEMBL4528662 | Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis | 405.458 | 3.5031 | 109.86 | 0.318182 |
Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1 | -5.34618 | CHEMBL1253853 | Aqueous solubility of the compound at pH 5.2 | 554.779 | 1.51992 | 129.88 | 0.730769 |
Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cn2)ccn1 | -4.79588 | CHEMBL4438853 | Aqueous solubility of compound in buffer of pH 6.8 after 24 hrs by UV-based high throughput assay | 382.427 | 3.48522 | 93.55 | 0.090909 |
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCCCN(C)C | -3.890575 | CHEMBL1095226 | Solubility in 0.1 M phosphate buffer at pH 7.4 by shake-flask method | 466.365 | 5.3577 | 76.83 | 0.363636 |
CC(=O)Nc1ccc(O)cc1 | -0.029617 | CHEMBL112 | Solubility of the compound in EAC-LA2 solvent at 37 degC measured after 24 hrs by HPLC analysis | 151.165 | 1.3506 | 49.33 | 0.125 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CC[S+]([O-])CC4)cc3)C2)o1 | -4.113603 | CHEMBL2147096 | Solubility of the compound at pH 7.4 after 18 hrs by UV spectrometry | 375.406 | 2.6222 | 104.17 | 0.352941 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CN(C)CC4)c(Cl)cn2)C1 | -3.060481 | CHEMBL4764361 | Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample | 430.94 | 2.6773 | 92.15 | 0.52381 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2ccsc12 | -4.499413 | CHEMBL4792867 | Solubility of compound in water at pH 7.4 | 492.649 | 4.18062 | 86.54 | 0.5 |
Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1 | -4.522879 | CHEMBL513661 | Aqueous solubility in phosphate buffered saline | 328.282 | 2.39 | 95.65 | 0.066667 |
NC(=O)c1cncc(-c2ccc([C@H]3CC[C@H](CCO)CC3)cc2)n1 | -5.522879 | CHEMBL2178934 | Solubility in 0.1 M phosphate buffer at pH 7.4 at 25 degC incubated for 24 hrs | 325.412 | 2.8987 | 89.1 | 0.421053 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O | -3.69897 | CHEMBL4872163 | Solubility of the compound in lactate at pH 3 by UPLC analysis | 4,484.109 | -18.77816 | 1,856.19 | 0.626263 |
Fc1ccc(-c2nc3c(N4CCCNCC4)nccc3[nH]2)cc1F | -3.782516 | CHEMBL4742827 | Aqueous solubility of compound in phosphate buffer saline at pH 6.5 incubated for 20 hrs under shaking condition by shake-flask method based HPLC-DAD analysis | 329.354 | 2.7028 | 56.84 | 0.294118 |
CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccoc1 | -4.173316 | CHEMBL156468 | Solubility (buffer pH 7.4) | 655.796 | 4.8568 | 146.03 | 0.351351 |
O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCNCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32 | -4.377122 | CHEMBL1099315 | Aqueous solubility at pH 7.0 | 548.087 | 2.7538 | 78.32 | 0.4 |
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N(C)C)cc3)c2n1 | -0.559548 | CHEMBL2315152 | Aqueous solubility in pH 7.4 buffer | 355.446 | 2.0281 | 104.86 | 0.388889 |
Cl.NCCCC[C@H](N)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O | -0.742478 | CHEMBL1202613 | Aqueous solubility | 513.998 | 0.922 | 175.18 | 0.521739 |
CCCCCCCc1nc(-c2ccc([C@H](C)NC(=O)[C@H]3NCC[C@@H]3O)cc2)no1 | -4.171264 | CHEMBL1209614 | Aqueous solubility of the compound at pH 7.4 | 400.523 | 3.1495 | 100.28 | 0.590909 |
NC(=O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc(F)cc1)CC3 | -4.772844 | CHEMBL5172045 | Solubility of compound in pH 6.5 phosphate buffer by nephelometry | 373.409 | 2.1529 | 96.26 | 0.166667 |
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1 | -4.075721 | CHEMBL3970885 | Solubility of the compound in phosphate buffer by high throughput method | 405.351 | 4.6249 | 55.32 | 0.25 |
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)cc2)[nH]n1 | -4.221849 | CHEMBL4450838 | Aqueous solubility of the compound in pH 7.4 phosphate buffer measured after 24 hrs by LC-MS/MS-based shake flask method | 434.5 | 2.84532 | 135.76 | 0.347826 |
Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12 | -3.84286 | CHEMBL467069 | Solubility at pH 7.4 | 466.589 | 4.7798 | 80.21 | 0.285714 |
Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NC4CCN(C)CC4)nn3)ccc2N2CCN(C)CC2)c1Cl | -3.4642 | CHEMBL4869658 | Solubility of the compound at pH 7.4 by potentiometric titration method | 584.1 | 2.77852 | 124.65 | 0.428571 |
COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN1CCCCC1 | -3.958607 | CHEMBL480813 | Equilibrium solubility at pH 7.4 in phosphate buffer | 488.419 | 5.2905 | 92.51 | 0.333333 |
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4C)n3)c2)CC1 | -3.759451 | CHEMBL1933576 | Solubility of the compound at pH 7 | 475.475 | 2.975 | 101.54 | 0.318182 |
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | -4.124939 | CHEMBL386630 | Solubility of compound in HBSS buffer of pH 6.5 by LC-UV/MS | 288.431 | 3.8792 | 37.3 | 0.842105 |
C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C(F)(F)F | -4.229148 | CHEMBL3590121 | Solubility of the compound in aqueous phosphate buffer at 25 degC at pH 7.4 after 24 hrs | 407.396 | 3.9544 | 88.17 | 0.315789 |
CC1(C)CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1 | -4.244125 | CHEMBL4875406 | Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis | 396.426 | 2.5733 | 84.65 | 0.4 |
CN(C)c1ccc(NC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)cc1 | -2.864409 | CHEMBL1164601 | Solubility in water by spectrophotometry | 424.46 | 3.9765 | 90.54 | 0.08 |
Cc1c(F)c(N2C[C@H]3C[C@@H]2[C@@H](C)N3)nc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl | -3.435484 | CHEMBL545254 | Solubility (water, 22C, pH 7.2) | 408.861 | 2.23792 | 87.46 | 0.526316 |
CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.I | -5.774088 | CHEMBL5087450 | Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis | 594.413 | 5.97606 | 125.11 | 0.153846 |
COc1cc(F)ccc1C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1 | -5.69897 | CHEMBL1208941 | Solubility of the compound at pH 7.4 | 474.52 | 4.7487 | 58.64 | 0.454545 |
CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12 | -4.549209 | CHEMBL3105199 | Aqueous solubility of the amorphous form of compound in phosphate buffer at pH 6.5 | 566.668 | 8.1507 | 56.84 | 0.40625 |
CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(C)C)C(=O)N4)ncnc21 | -4.251812 | CHEMBL4748947 | Solubility of the compound at pH 7 | 468.565 | 3.93022 | 101.72 | 0.384615 |
CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cc(C)cs3)cc2c1C(N)=O | -5.853872 | CHEMBL4284263 | Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis | 466.61 | 4.04562 | 130.39 | 0.263158 |
Cc1c(CN(CCc2ccc(N)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C | -2.807423 | CHEMBL246769 | Solubility in water at pH 7.4 | 577.651 | 4.83342 | 76.5 | 0.3125 |
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2CCO)cc1 | -3.870817 | CHEMBL2058515 | Solubility of the compound at pH 7.4 by nephelometric analysis | 460.478 | 2.6168 | 104.53 | 0.473684 |
NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O | -7.184053 | CHEMBL3754407 | Solubility in water | 351.383 | 3.557 | 89.62 | 0.052632 |
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](OCc2ccccc2)c2ccccc2)NC1=O | -2.153204 | CHEMBL2203700 | Solubility in 80% EtOH/20% water | 739.958 | 4.7152 | 145.94 | 0.465116 |
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 | -6.124939 | CHEMBL54349 | Solubility of the compound in 0.1 M phosphate buffer at 600 uM at pH 7.4 after 24 hrs by LC/MS/MS analysis | 404.341 | 5.4992 | 37.61 | 0.333333 |
CS(=O)(=O)CCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1 | -6.431757 | CHEMBL462783 | Aqueous solubility of compound in at pH 7.4 by high throughput assay | 540.489 | 6.0601 | 84.84 | 0.208333 |