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
|
|---|---|---|---|---|---|---|---|
CC(C)C[C@H](CO)Nc1nc(OCc2ccccc2)nc2[nH]c(=O)sc12 | -4.102373 | CHEMBL2349186 | Solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis | 374.466 | 2.7775 | 100.13 | 0.388889 |
CC(C)C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | -5.522879 | CHEMBL1773687 | Aqueous solubility of the compound by turbidimetry | 314.772 | 4.7427 | 55.13 | 0.176471 |
CC1CC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CCN1 | -6.198424 | CHEMBL5086827 | Aqueous solubility of the compound at pH 4 | 489.537 | 7.7463 | 49.33 | 0.233333 |
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1 | -3.227145 | CHEMBL2170062 | Aqueous solubility of compound | 337.423 | 3.04492 | 39.52 | 0.35 |
O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(Cl)c(F)c1 | -4.229148 | CHEMBL4100076 | Aqueous solubility of compound in pH 7.4 solution after 24 hrs | 485.947 | 3.587 | 103.37 | 0.375 |
CS(=O)(=O)O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O | -2.618578 | CHEMBL4562772 | Saturated solubility of compound in water | 498.608 | 1.87042 | 160.62 | 0.210526 |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.O=C(O)C(O)C(O)C(=O)O | -1.947904 | CHEMBL4062670 | Aqueous solubility of compound | 505.567 | 3.3111 | 127.53 | 0.241379 |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(CCC2CCS(=O)(=O)C2)CC1 | -2.566726 | CHEMBL253293 | Solubility at pH 6.5 buffer | 501.493 | 4.1349 | 78.51 | 0.65 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccncc3)cc1)C2 | -4.204552 | CHEMBL1632265 | Solubility of the compound in water at pH 7.0 by HPLC | 352.35 | 2.8311 | 92.31 | 0.222222 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC | -3.312055 | CHEMBL579229 | Solubility in water by HPLC | 4,513.129 | -16.29753 | 1,832.86 | 0.586207 |
COc1cc(OC)cc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(O)ccc32)c1 | -3.827349 | CHEMBL4068995 | Equilibrium aqueous solubility of the compound by microsol method | 437.452 | 2.2239 | 96.85 | 0.304348 |
O=C(CC(c1ccccc1)c1ccccc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | -6.58072 | CHEMBL599402 | Aqueous solubility at pH 7.4 | 495.066 | 6.7958 | 23.55 | 0.21875 |
NC(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1 | -4.464355 | CHEMBL4760078 | Solubility of compound in water | 291.31 | 2.586 | 85.08 | 0 |
COc1ccc(N(CCN2CCCCC2)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl | -2.973052 | CHEMBL4748251 | Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis | 545.105 | 4.8467 | 76.9 | 0.37037 |
CN(C)C(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F | -2.539082 | CHEMBL234889 | Aqueous solubility of the compound | 415.206 | 2.5744 | 54.34 | 0.2 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 | -5.278103 | CHEMBL1630563 | Solubility of the compound in water at pH 7.0 by HPLC | 436.346 | 3.7297 | 101.54 | 0.263158 |
CC[C@@H](C(N)=O)N1CCCC1=O | 0.76901 | CHEMBL1286 | Solubility of the compound in water | 170.212 | -0.1273 | 63.4 | 0.75 |
c1cn2cc(-c3ccc4cc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1 | -4.823909 | CHEMBL4648053 | Solubility of compound at pH 7.4 | 465.561 | 4.142 | 73.72 | 0.259259 |
CCc1cccc2c(-c3nc(CN(CC)CC)cs3)cn(CC3CCOCC3)c12.Cl | -3.800093 | CHEMBL1762800 | Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake flask method | 448.076 | 6.0174 | 30.29 | 0.541667 |
O=C(/C=C/c1cc(/C=C/C(=O)c2ccccc2)ccn1)NO | -4.823909 | CHEMBL571547 | Solubility at pH 7.4 | 294.31 | 2.4963 | 79.29 | 0 |
O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1 | -4.455932 | CHEMBL429498 | Aqueous solubility in NaH2PO4 at pH 7.4 after 24 hrs by HPLC | 557.058 | 4.6828 | 127.93 | 0.275862 |
CC1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(I)cc43)cc2)CCN1C | -5.002042 | CHEMBL476907 | Aqueous solubility at pH 7.4 | 502.356 | 3.1545 | 64.68 | 0.272727 |
Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3cccc(Cl)c3n2)cc1 | -3.079955 | CHEMBL4205059 | Aqueous solubility of the compound | 552.984 | 6.87232 | 65.54 | 0.206897 |
CC(=O)Oc1ccccc1C(=O)O | -0.12758 | CHEMBL25 | Solubility of the compound in 1,2-propanediol at 37 degC measured after 24 hrs by HPLC analysis | 180.159 | 1.3101 | 63.6 | 0.111111 |
C[C@@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1 | -4.905038 | CHEMBL456128 | Aqueous solubility of compound in at pH 7.4 by high throughput assay | 562.518 | 6.4772 | 76.06 | 0.333333 |
NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2ccccc12 | -5.217196 | CHEMBL4285523 | Aqueous solubility of the compound at pH 7.4 | 527.65 | 4.7286 | 102.82 | 0.241379 |
NCCO.NCCO.O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O | -1.767766 | CHEMBL4593308 | Solubility in water | 585.822 | 2.9762 | 188.36 | 0.315789 |
Cc1c(N2CCC(n3ccnn3)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 | -5.599239 | CHEMBL431420 | Aqueous solubility in pH 7.4 phosphate buffer (0.05 M) at 37 degree C | 397.41 | 2.36552 | 92.73 | 0.4 |
Nc1cccnc1N1CCC(C(=O)Nc2ccc(-n3nccn3)c(Cl)c2)CC1 | -4.318759 | CHEMBL4130251 | Solubility of the compound in buffer at pH 4 | 397.87 | 2.753 | 101.96 | 0.263158 |
O=C(NCCCCCOCCOCCOCC(F)(F)F)NC12CC3CC(CC(C3)C1)C2 | -3.284519 | CHEMBL396980 | Solubility in sodium phosphate buffer at pH 7 | 450.542 | 4.0368 | 68.82 | 0.954545 |
c1ccc(CNc2nc(Nc3ccccc3)nc3ccccc23)cc1 | -6.387216 | CHEMBL597248 | Equilibrium solubility of the compound in pH 7.4 phosphate buffer saline at 1 mg sonicated for 1 hr followed by 6 hrs incubation by shake flask method | 326.403 | 4.9855 | 49.84 | 0.047619 |
NS(=O)(=O)c1nnc(NN2C(=O)c3cccnc3C2=O)s1 | -1.142668 | CHEMBL161205 | Solubility (hydrochloride salt) in buffer at pH 7.4 and at 25 degree celsius. | 326.319 | -0.7964 | 148.24 | 0 |
O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 | -5.30103 | CHEMBL2397148 | Aqueous solubility of compound | 438.402 | 4.7951 | 96.89 | 0.333333 |
COC(=O)N[C@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)OC)[nH]4)cc3)cc2)[nH]1 | -4.27798 | CHEMBL3121164 | Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis | 682.782 | 4.9498 | 174.64 | 0.388889 |
CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1 | -5.340966 | CHEMBL2385904 | Solubility of the compound in water at pH 4.3 | 438.527 | 5.1538 | 62.54 | 0.214286 |
CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1 | -3.007895 | CHEMBL4063500 | Aqueous solubility in water at 1 mg using methanesulfonic acid formulation sonicated for 24 hrs and incubated under unstirred condition for 24 hrs by HPLC method | 535.649 | 4.7763 | 141.48 | 0.464286 |
COc1ccc(C(=O)c2cc(SC)nc(SC)c2)cc1 | -5.308812 | CHEMBL4789007 | Aqueous solubility of the compound in pH 7.0 phosphate buffer at 2 mg incubated for 72 hrs by shake flask method | 305.424 | 3.765 | 39.19 | 0.2 |
O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCC2 | -4.769551 | CHEMBL1802880 | Aqueous solubility of compound at pH 7.4 by HPLC analysis | 281.277 | 3.8158 | 32.86 | 0.4 |
COc1cc[nH]c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)c1-2 | -3.37855 | CHEMBL2413819 | Aqueous solubility of the compound | 406.442 | 2.0789 | 95.6 | 0.272727 |
CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 | -5.619538 | CHEMBL3397357 | Aqueous solubility of the compound by HPLC method | 520.533 | 4.8434 | 96.65 | 0.375 |
N#Cc1cc(N)ncc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1 | -4.958607 | CHEMBL2017973 | Solubility of the compound at pH 7 | 367.413 | 0.66568 | 113.42 | 0.444444 |
CC1CNCCC1c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1 | -7.212664 | CHEMBL5078197 | Aqueous solubility of the compound at pH 7.4 | 489.537 | 7.6038 | 49.33 | 0.233333 |
COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1 | -4.30538 | CHEMBL511115 | Aqueous solubility of the compound at pH 7.4 | 343.423 | 4.05278 | 79.55 | 0.6 |
O=C(O)Cc1ccc(CNC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1 | -3.519812 | CHEMBL1782665 | Aqueous solubility of the compound | 443.524 | 5.3448 | 86.63 | 0.076923 |
CC(C)(C)c1nc(-c2ccccc2)c2c(N)c(C#N)c(N)nc2n1 | -5.39794 | CHEMBL3632780 | Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs | 318.384 | 3.02538 | 114.5 | 0.222222 |
N#Cc1cc2c(Oc3ccc(F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1 | -3.986263 | CHEMBL3342978 | Solubility of the compound in water at pH 7 | 424.363 | 2.81048 | 101.52 | 0.095238 |
CCN([C@@H]1CCN(C(C)(C)c2ccccc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1 | -3.901381 | CHEMBL1796850 | Aqueous solubility of the compound in water at pH 6.5 | 565.769 | 4.3036 | 107.11 | 0.392857 |
Cc1c(OCCN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 | -4.769551 | CHEMBL4128717 | Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method | 456.546 | 4.01522 | 93.47 | 0.259259 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2sccc12 | -4.22567 | CHEMBL4792909 | Solubility of compound in water at pH 7 | 492.649 | 4.18062 | 86.54 | 0.5 |
COC(=O)c1cc(S(N)(=O)=O)ccc1S(=O)(=O)CCO | -0.985924 | CHEMBL104961 | Solubility (buffer pH 7.4) | 323.348 | -1.1134 | 140.83 | 0.3 |
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(F)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 | -4.327902 | CHEMBL3613446 | Solubility of the compound in 10 mM phosphate buffer at pH 3 after 90 mins by LC/MS analysis | 467.629 | 3.9861 | 64.6 | 0.535714 |
COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(O)c(OC)c2)NCCO)ccc1O | -4.928486 | CHEMBL3905799 | Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method | 411.454 | 2.8765 | 108.25 | 0.173913 |
O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1 | -5.601633 | CHEMBL5085823 | Aqueous solubility of the compound at pH 4 | 487.521 | 7.3562 | 49.33 | 0.233333 |
O=C(O)c1cc2c(=O)c3cccc(Cl)c3oc2cc1N1CCCC1 | -4.059142 | CHEMBL5197856 | Aqueous solubility of the compound | 343.766 | 3.898 | 70.75 | 0.222222 |
CC(C)(O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1 | -4.420216 | CHEMBL2325076 | Solubility in phosphate buffer at pH 7.4 by nephelometric method | 487.95 | 5.1623 | 78.6 | 0.652174 |
O=C(NOCCO)c1cc(COCCO)c(F)c(F)c1Nc1ccc(I)cc1F | -3.137869 | CHEMBL464238 | Solubility in 50 mM phosphate buffer at pH 6.5 after 2 hrs | 526.249 | 2.6147 | 100.05 | 0.277778 |
Cc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O | -3.468933 | CHEMBL1795682 | Aqueous solubility of the compound in amorphous form at pH 6.5 | 479.867 | 2.13452 | 113.68 | 0.227273 |
O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(F)(F)CC2)cc1 | -1.707147 | CHEMBL4092786 | Aqueous solubility of the compound | 509.503 | 5.0132 | 43.86 | 0.285714 |
CC(C)Oc1cc(F)c(CO[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1 | -4.200659 | CHEMBL397693 | Solubility in sodium phosphate buffer at pH 7.4 | 476.608 | 5.8478 | 59.59 | 0.740741 |
Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(N)=O)C2)c1Cl | -4.39794 | CHEMBL4587988 | Equilibrium aqueous solubility of the compound in pH 6.8 solution | 493.7 | 5.34122 | 77.29 | 0.263158 |
CC[C@H](C)[C@@H](N)C(=O)N1CC(=O)N(CCCC(C)Nc2cc(OC)cc3cccnc23)C1(C)C | -1.198999 | CHEMBL570651 | Solubility in water | 469.63 | 3.6043 | 100.79 | 0.576923 |
Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C | -2.696691 | CHEMBL3753274 | Aqueous solubility of compound at pH 6 after 20 hrs by HPLC analysis | 389.451 | 4.72166 | 86.63 | 0.166667 |
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCN(S(C)(=O)=O)CC5)c4)c(=O)n3c2)c1 | -3.429128 | CHEMBL4869917 | Solubility of the compound at pH 7.4 by HPLC/UV analysis | 609.753 | 3.3078 | 123.3 | 0.433333 |
COc1cncc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1 | -4.015389 | CHEMBL346283 | Solubility (buffer pH 7.4) | 683.806 | 4.7522 | 161 | 0.342105 |
O=C(O)C1CCN(c2ccc3c(=O)c4c(F)ccc(Cl)c4oc3c2)C1 | -4.412288 | CHEMBL5200835 | Aqueous solubility of the compound | 361.756 | 3.6496 | 70.75 | 0.222222 |
COCC1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1C | -5.453457 | CHEMBL1290783 | 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 | 393.712 | 4.4047 | 24.83 | 0.277778 |
CCCCCCOc1c(OC)cc(/C=N/Nc2nccs2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4 | -2.575807 | CHEMBL4162257 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 3 hrs by UV detection assay | 534.682 | 5.941 | 77.44 | 0.448276 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2 | -4.412379 | CHEMBL239495 | Aqueous solubility at pH 6.5 | 413.522 | 3.1911 | 116.59 | 0.5 |
CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)c(Cl)c1 | -5.259637 | CHEMBL550761 | Aqueous solubility in phosphate buffered saline by multi-screen solubility assay | 359.919 | 3.8284 | 54.45 | 0.588235 |
Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc12 | -3.640165 | CHEMBL4089669 | Solubility of the compound at pH 6.8 buffer solution after 18 hrs by HPLC analysis | 466.563 | 3.37412 | 116.34 | 0.208333 |
OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCCC1 | -4.823273 | CHEMBL1090160 | Aqueous solubility at pH 7.4 | 359.473 | 3.9397 | 49.25 | 0.304348 |
N#Cc1csc(NC(=O)CN2C(=O)CCc3ccccc32)c1-c1ncn[nH]1 | -4.022276 | CHEMBL1682015 | Solubility of the compound in Hank's buffered salt solution at 20 mM at pH 7.4 after 1 hr | 378.417 | 2.32278 | 114.77 | 0.166667 |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.O=C(O)CCC(=O)O | -2.348926 | CHEMBL4072153 | Aqueous solubility of compound | 513.634 | 6.3158 | 87.07 | 0.25 |
O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)cc1)NO | -5.522879 | CHEMBL576274 | Solubility at pH 7.4 | 293.322 | 3.1013 | 66.4 | 0 |
CCc1c(Cl)c(OCC(=O)N2CCNCC2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C | -4.164944 | CHEMBL4751851 | Aqueous solubility of the compound in phosphate buffer at pH 7 after 5 hrs by UHPLC analysis | 1,184.211 | 5.3394 | 288 | 0.655172 |
Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncncc2[nH]1)C(F)(F)F | -4.555644 | CHEMBL3126953 | Aqueous solubility of the compound in buffer at pH 7 | 395.4 | 4.60922 | 61.8 | 0.4 |
CSCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC1=O | -4 | CHEMBL3360771 | Solubility in phosphate buffer | 2,123.435 | -10.89156 | 929.64 | 0.626374 |
CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O | -4.102373 | CHEMBL473640 | Solubility of compound in phosphate buffer at pH 7.2 | 513.716 | 6.6973 | 141 | 0.857143 |
O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1 | -4.30103 | CHEMBL4092694 | Solubility of the compound in HBSS/HEPES/BSA buffer of pH 7.4 by nephelometry | 498.461 | 5.1006 | 111.63 | 0.2 |
CCOC(=O)Nc1ccc2sc3c(c2c1)SCCNC3=O | -3.682335 | CHEMBL3326502 | Aqueous solubility of the compound in H2O after 24 hrs incubation at 30 degC by LCMS analysis | 322.411 | 3.3052 | 67.43 | 0.285714 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C)C(C)(C)C | -3.341311 | CHEMBL4463796 | Aqueous solubility of the compound in pH 7.4 phosphate buffer by RP-UPLC analysis | 789.975 | 4.3241 | 180.53 | 0.47619 |
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)C5CCC(=O)N5)cc34)C21 | -4.59155 | CHEMBL4869594 | Solubility of the compound in double distilled water | 429.48 | 2.5319 | 97.54 | 0.291667 |
COCCOc1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1 | -3.791353 | CHEMBL550701 | Solubility at pH 7.4 | 414.408 | 3.41202 | 88.49 | 0.181818 |
CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCO2.Cl | -1.274791 | CHEMBL4174247 | Solubility of the compound in water by UV analysis | 352.261 | 4.6357 | 21.7 | 0.222222 |
COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1 | -5.390952 | CHEMBL550583 | Aqueous solubility by chemiluminescent nitrogen detection | 492.019 | 5.2273 | 61.88 | 0.285714 |
COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-] | -0.921214 | CHEMBL314766 | Aqueous solubility | 500.455 | 0.915 | 61.83 | 0.545455 |
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | -2.873842 | CHEMBL571 | Solubility of the compound in water at 37 degC measured after 24 hrs by HPLC analysis | 254.285 | 3.1057 | 54.37 | 0.125 |
CC(C)(C)c1ccc(NC(=O)CCC2N=C(c3ccccc3F)c3cc(Cl)ccc3NC2=O)cc1 | -2.477116 | CHEMBL4239276 | Aqueous solubility of the compound incubated for 72 hrs under shaking condition by HPLC method | 491.994 | 6.3536 | 70.56 | 0.25 |
Cc1nnc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1 | -4.189283 | CHEMBL4873556 | Equilibrium solubility of compound in buffer at pH 6.8 incubated over night under shaking condition by LC-MS/MS analysis | 417.491 | 2.04684 | 144.23 | 0.315789 |
CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21 | -3.116339 | CHEMBL3605557 | Aqueous equilibrium solubility in pH 7.4 phosphate buffer incubated for 24 hrs by HPLC-UV and MS method | 424.408 | 2.77618 | 113.56 | 0.294118 |
Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1 | -0.639292 | CHEMBL4079398 | Solubility of compound in THF:water (95:5) at 30 mg incubated for 10 mins at 50 degC with shaking followed by incubation at room temperature for 5 mins | 435.805 | 2.928 | 88.68 | 0.333333 |
O=C(CCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1 | -4.69897 | CHEMBL2391550 | Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis | 366.442 | 3.4857 | 76.13 | 0.1 |
COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O | -3.328133 | CHEMBL3263752 | Solubility of the compound in phosphate buffer | 404.47 | 4.1417 | 98.81 | 0.391304 |
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNc1n[nH]c(N)n1)C(C)C | -3.440049 | CHEMBL99858 | Aqueous solubility (37 degree C) | 785.044 | 4.1916 | 206.05 | 0.731707 |
Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1 | -5.468521 | CHEMBL3629483 | Solubility of compound at pH 7.4 | 520.583 | 3.37092 | 119.95 | 0.541667 |
COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1 | -4.00665 | CHEMBL475575 | Aqueous solubility of the compound | 426.481 | 1.6658 | 154.71 | 0.4 |
NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)C(O)c2ccccc2)cc1 | -1.318759 | CHEMBL144946 | Solubility (in uM) in pH 7.40 at 25 degree C | 395.462 | 1.2185 | 142.08 | 0.125 |
Cc1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1 | -3.776182 | CHEMBL351795 | Solubility (buffer pH 4) | 686.879 | 5.02872 | 145.78 | 0.378378 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2 | -4.154902 | CHEMBL4203834 | Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method | 634.689 | 4.06404 | 166.69 | 0.194444 |
O=C(Nc1cccc(O)c1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl | -5.582887 | CHEMBL1669536 | Aqueous solubility of the compound at pH 7.4 | 382.725 | 4.9717 | 75.36 | 0.058824 |