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
|
|---|---|---|---|---|---|---|---|
CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1
| -1.634476 |
CHEMBL4279273
|
Aqueous solubility of the compound
| 508.578 | 5.5631 | 107.55 | 0.166667 |
Cn1cc(C(=O)c2ccccc2)c2cc(C(=O)NCCO)ccc21
| -3.688803 |
CHEMBL5207931
|
Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis
| 322.364 | 2.1314 | 71.33 | 0.157895 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1
| -4.513502 |
CHEMBL472209
|
Aqueous solubility of the compound
| 521.942 | 3.2961 | 147.04 | 0.083333 |
CCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
| -4.402161 |
CHEMBL1779937
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 353.418 | 3.434 | 59 | 0.380952 |
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCN(CCO)CC3)cc1)CC2
| -4.39794 |
CHEMBL3093291
|
Aqueous solubility of the compound
| 636.778 | 4.2718 | 118.11 | 0.314286 |
OCCN1CCN(c2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)CC1
| -4.022276 |
CHEMBL4778808
|
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
| 359.38 | 2.0174 | 68.28 | 0.333333 |
O=C(CN(CCO)S(=O)(=O)c1ccc(F)cc1)NO
| -1.164781 |
CHEMBL1632641
|
Solubility of the compound in water
| 292.288 | -0.6859 | 106.94 | 0.3 |
Cl.O=C(OCCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| -1.586928 |
CHEMBL4062940
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 475.925 | 2.9543 | 113.37 | 0.375 |
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1OC(=O)[C@@H](N)C(C)C)Oc1cccc2ccccc12
| -5.39794 |
CHEMBL4635092
|
Aqueous solubility of compound at pH 7.4
| 759.975 | 3.9457 | 190.27 | 0.466667 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(O)cc4)oc3C)cc2)cc1
| -4.39229 |
CHEMBL3260462
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 493.537 | 4.66692 | 115.07 | 0.115385 |
CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
| -2.692512 |
CHEMBL568359
|
Aqueous solubility at pH 7.4
| 492.62 | 3.7574 | 84 | 0.464286 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2sccc12
| -4.401531 |
CHEMBL4526732
|
Solubility of the compound in pH 7.0 buffer by HPLC analysis
| 574.732 | 5.36112 | 134.23 | 0.275862 |
Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC3)nc2c1
| -5.644941 |
CHEMBL569004
|
Aqueous solubility at pH 7.4
| 441.51 | 5.15182 | 70.15 | 0.192308 |
CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1
| -6.522879 |
CHEMBL541481
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 369.958 | 4.9174 | 29.54 | 0.631579 |
C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
| -5 |
CHEMBL5272753
|
Aqueous solubility of compound in pH 6.8
| 471.992 | 5.71314 | 66.81 | 0.296296 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(SC(F)(F)F)cc1)C2
| -5.30103 |
CHEMBL4641439
|
Aqueous solubility of the compound in pH 6.8 buffer
| 375.328 | 3.381 | 79.42 | 0.357143 |
CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4n3C)n2)c1
| -3.595166 |
CHEMBL3798762
|
Solubility of the compound at pH 7.4 by high throughput assay
| 456.554 | 2.3909 | 105.2 | 0.28 |
COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1
| -6.552842 |
CHEMBL4570895
|
Aqueous solubility of the compound at pH 7.4
| 601.704 | 4.68948 | 132.08 | 0.393939 |
C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
| -5.136677 |
CHEMBL3427532
|
Aqueous solubility of the compound at pH 7.4 by HPLC-MS/MS analysis
| 385.552 | 3.867 | 68.01 | 0.869565 |
O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
| -4.97619 |
CHEMBL4537788
|
Aqueous solubility of compound at pH 6.5 incubated for 24 hrs under shaking condition by HPLC-MS/MS analysis
| 672.122 | 5.2568 | 113.51 | 0.37931 |
Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
| -4.58917 |
CHEMBL1412853
|
Solubility of the compound at pH 7.4
| 287.344 | 2.16392 | 77.98 | 0.071429 |
C/C(=N\OCCCN)c1ccc(Nc2c3ccccc3nc3occ(Cl)c23)cc1
| -4.055303 |
CHEMBL1802742
|
Aqueous solubility of the compound by UV/ vis spectrophotometry
| 408.889 | 5.4674 | 85.67 | 0.181818 |
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -0.848088 |
CHEMBL4549720
|
Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis
| 1,287.454 | 3.2023 | 281.32 | 0.741935 |
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1
| -3.966576 |
CHEMBL3792684
|
Aqueous solubility of compound at pH 7.4
| 337.379 | 3.3552 | 72.48 | 0.157895 |
CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
| -4.231898 |
CHEMBL466021
|
Solubility in water
| 460.534 | 4.727 | 98.12 | 0.269231 |
N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Cc1ccccc1
| -3.39794 |
CHEMBL1797526
|
Solubility of the compound in buffer
| 690.845 | 4.20157 | 175.5 | 0.275 |
CCNC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
| -4.318759 |
CHEMBL4863698
|
Aqueous solubility of the compound
| 440.45 | 3.33922 | 117.34 | 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
| -6.015895 |
CHEMBL5085823
|
Aqueous solubility of the compound at pH 7.4
| 487.521 | 7.3562 | 49.33 | 0.233333 |
CN1CCN(c2ccc(/C=C3/SC(Nc4ccccc4)=NC3=O)cc2)CC1
| -6.033999 |
CHEMBL3401993
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 378.501 | 3.5208 | 47.94 | 0.238095 |
CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)cc1.Cl
| -2.852642 |
CHEMBL481870
|
Solubility in water after 2 hrs
| 491.463 | 5.71162 | 68.18 | 0.36 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C/[N+](=N/C(N)=O)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
| -4.676421 |
CHEMBL98046
|
Aqueous solubility (pH 7)
| 569.642 | 5.7521 | 105.7 | 0.166667 |
CCCCCCSc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
| -7.69897 |
CHEMBL551976
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 461.093 | 4.5525 | 57.69 | 0.666667 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1
| -4.443697 |
CHEMBL4096557
|
Solubility of the compound in phosphate buffer at pH 7.4 using liquid sample at 20 degreeC
| 575.616 | 4.3954 | 119.55 | 0.290323 |
C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(N(C)C)c(C2OCCO2)c1
| -4.544587 |
CHEMBL3594005
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 48 hrs by spectrophotometric analysis
| 385.46 | 3.8853 | 49.39 | 0.363636 |
COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
| -4.420216 |
CHEMBL2151922
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 after 16 hrs by HPLC analysis
| 344.371 | 0.7963 | 96.55 | 0.352941 |
Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
| -4.110655 |
CHEMBL1916344
|
Solubility of the compound at pH 7.4
| 348.352 | 4.78882 | 39.83 | 0.047619 |
CCCN1C(=O)CCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc21.Cl
| -4.60206 |
CHEMBL4125986
|
Aqueous solubility of the compound at pH 6.8 after 20 hrs by HPLC analysis
| 518.101 | 6.7028 | 52.65 | 0.354839 |
CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccccc1
| -3.546628 |
CHEMBL1288170
|
Aqueous solubility of the compound
| 426.004 | 5.2247 | 44.37 | 0.48 |
CC(C)N1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)n3)cc2)CC1
| -3.080922 |
CHEMBL5189710
|
Aqueous solubility of compound at pH 6.8
| 452.603 | 2.2851 | 107.61 | 0.56 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccncc1
| -4.259637 |
CHEMBL4531155
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 442.494 | 4.66778 | 86.09 | 0.230769 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cncc(F)c3)cc1)C2
| -3.828238 |
CHEMBL1632260
|
Solubility of the compound in water at pH 7.0 by HPLC
| 370.34 | 2.9702 | 92.31 | 0.222222 |
COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
| -3.303757 |
CHEMBL5202188
|
Aqueous solubility of compound by HPLC analysis
| 614.596 | 6.85702 | 94.18 | 0.290323 |
Cc1c2c(n3c1CCCN1CCCC[C@@H]1[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -4.121173 |
CHEMBL1779545
|
Aqueous solubility of the compound
| 462.638 | 4.64082 | 80.36 | 0.571429 |
O=C(c1ccc(Cl)cc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -5.508638 |
CHEMBL590541
|
Aqueous solubility of the compound
| 587.041 | 4.7747 | 100.62 | 0.24 |
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
| -5.250973 |
CHEMBL1034
|
Aqueous solubility of the compound in 0.1 M citric acid buffer at pH 3 by HPLC analysis
| 318.135 | 0.0334 | 52.16 | 0.071429 |
CC1CN([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C(=O)N1
| -2.869988 |
CHEMBL5173747
|
Solubility of compound in pH 7.4 buffer at 1 uM
| 331.416 | 1.7045 | 54.04 | 0.611111 |
COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-].[Na+]
| -2.065702 |
CHEMBL4530158
|
Solubility in water by HPLC analysis
| 559.561 | 1.7726 | 146.7 | 0.125 |
C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
| -3.201561 |
CHEMBL2035983
|
Aqueous solubility of the compound in phosphate buffer at pH 7
| 572.616 | 3.342 | 116.32 | 0.387097 |
CC(C)C(NC(=O)N(C)Cc1csc(C(C)(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -5.260644 |
CHEMBL347367
|
Solubility (buffer pH 7.4)
| 728.96 | 6.0178 | 145.78 | 0.425 |
Cc1cccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)c1
| -4.154902 |
CHEMBL2152073
|
Solubility of the compound in 0.1 M phosphate buffer after 24 hrs by UV/MS analysis
| 436.494 | 5.71432 | 102.74 | 0.038462 |
CN1CCC(CCOc2nc(C#N)nc(NCC3CCC4(CC3)CC4)c2Br)CC1
| -4.623659 |
CHEMBL526107
|
Aqueous solubility at pH 6.8
| 462.436 | 4.60378 | 74.07 | 0.772727 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2C#N)cn1
| -5.721246 |
CHEMBL3357996
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 470.415 | 2.91586 | 127.99 | 0.333333 |
Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21
| -4.075721 |
CHEMBL272282
|
Aqueous solubility of the compound
| 299.761 | 2.99557 | 50.78 | 0.125 |
O=c1oc2cc(OCc3ccccc3)ccc2s1
| -7.19382 |
CHEMBL145007
|
Solubility of compound after 24 hrs by HPLC analysis
| 258.298 | 3.4335 | 39.44 | 0.071429 |
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1
| -4.572786 |
CHEMBL485186
|
Aqueous solubility at pH 7.4
| 478.626 | 4.03582 | 102.07 | 0.416667 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
| -3.958191 |
CHEMBL1882801
|
Solubility of compound in pH 7.4 phosphate buffer after 24 hrs by HPLC-UV method
| 363.288 | 4.3878 | 32.34 | 0.315789 |
COc1ncnc(Nc2ccc(C#N)c(OCC=C(C)C)c2)n1
| -6.493242 |
CHEMBL221081
|
Aqueous solubility of compound in pH 6.5 solution by shake flask method
| 311.345 | 2.84048 | 92.95 | 0.25 |
Nc1nnc(-c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)s1
| -4.619789 |
CHEMBL1650461
|
Solubility of the compound at pH 7.4
| 377.407 | 2.4963 | 141.11 | 0 |
CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1.Cl
| -2.540207 |
CHEMBL540107
|
Aqueous solubility at pH 7.4
| 346.902 | 3.6961 | 24.5 | 0.4 |
COc1ccc(CN2CCC(C(=O)Nc3ccc(C(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)CC2)cn1
| -5.337242 |
CHEMBL4646300
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid incubated for 20 hrs by liquid chromatography
| 595.666 | 4.9177 | 78.01 | 0.40625 |
CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1
| -3.770677 |
CHEMBL1779341
|
Solubility of the compound in phosphate buffered saline
| 377.448 | 3.29254 | 73.14 | 0.333333 |
CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C1=NC(CO)(CO)CO1)C(C)C)C(=O)OCc1ccccn1
| -1.505235 |
CHEMBL265833
|
Solubility in water at 25 degrees Centigrade
| 960.187 | 2.3041 | 261 | 0.6 |
COc1ccc(/C=C\c2cc(I)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
| -2.428269 |
CHEMBL2023869
|
Solubility of the compound in water
| 536.166 | -3.2971 | 100.11 | 0.176471 |
CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
| -4.838632 |
CHEMBL1834773
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 483.612 | 6.6451 | 64.64 | 0.3 |
CC(OC(=O)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl)OC(=O)C(C)C
| -3.194542 |
CHEMBL1089538
|
Aqueous solubility in phosphate buffer at pH 7.4 by HPLC analysis
| 403.796 | 3.5761 | 136.2 | 0.333333 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(C(F)(F)F)cn1)C2
| -3.262715 |
CHEMBL1836063
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 344.249 | 2.1829 | 92.31 | 0.384615 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCO)C(=O)C(C)(c1cc(F)cc(F)c1)O2
| -3.709065 |
CHEMBL238678
|
Aqueous solubility at pH 6.5
| 455.465 | 2.7817 | 127.59 | 0.26087 |
O=C(Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
| -5.160307 |
CHEMBL549565
|
Aqueous solubility by chemiluminescent nitrogen detection
| 433.939 | 4.4836 | 52.65 | 0.2 |
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)co1
| -2.402716 |
CHEMBL333747
|
Aqueous solubility (25 degree C)
| 303.317 | 0.4654 | 127.67 | 0 |
O=S(=O)(c1cccc(Cl)c1)c1cnc2cc(Cl)ccc2c1N1CCC(CO)CC1
| -4.823909 |
CHEMBL4099053
|
Aqueous solubility of the compound in water
| 451.375 | 4.5831 | 70.5 | 0.285714 |
COc1ccc2cc([C@H](C)C(=O)OCC[S+]([O-])CC3(C)COC3)ccc2c1
| -2.677808 |
CHEMBL3326393
|
Aqueous solubility of the compound in H2O after 24 hrs incubation at 30 degC by LCMS analysis
| 390.501 | 3.2803 | 67.82 | 0.47619 |
CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)[nH]3)c2c1N
| -5.007961 |
CHEMBL4059682
|
Aqueous solubility of compound in pH 7 citrate buffer using amorphous form after 16 hrs by LC-MS/MS analysis
| 417.585 | 4.60822 | 103.54 | 0.277778 |
NS(=O)(=O)c1ccc(S(=O)(=O)CCO)s1
| -1.091093 |
CHEMBL104463
|
Solubility (buffer pH 7.4)
| 271.341 | -0.8385 | 114.53 | 0.333333 |
CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
| -4.606058 |
CHEMBL3327067
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 371.403 | 3.864 | 61.44 | 0.555556 |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
| -6.721246 |
CHEMBL140
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 368.385 | 3.3699 | 93.06 | 0.142857 |
N#Cc1cccnc1-c1ccc(C(=O)Nc2ccccc2N)cc1
| -4.455932 |
CHEMBL257176
|
Solubility at pH 7.4
| 314.348 | 3.45478 | 91.8 | 0 |
Cc1nc2c(n1CCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C2=O.[I-]
| -4.568636 |
CHEMBL5190629
|
Aqueous solubility of compound at pH 7.4 measured after 24 hrs
| 754.693 | 5.47592 | 51.96 | 0.292683 |
CC(C)(CO)[C@@H]1C[C@H](NC=O)c2cc([N+](=O)[O-])ccc2N1
| -4.580292 |
CHEMBL1910412
|
Solubility of the compound in water
| 293.323 | 1.5846 | 104.5 | 0.5 |
Cc1cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn2n1
| -3.728018 |
CHEMBL5284505
|
Solubility of compound at pH 7.4
| 283.331 | 2.22542 | 70.39 | 0.25 |
CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
| -4.337242 |
CHEMBL551250
|
Aqueous solubility at pH 7.4
| 468.558 | 2.0328 | 103.63 | 0.5 |
c1cncc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)c1
| -5.376751 |
CHEMBL1276685
|
Aqueous solubility of the compound at neutral JP-2 solution of pH 6.8 by HPLC analysis
| 440.507 | 3.8766 | 90.06 | 0.32 |
O=C1NC(=S)[N-]/C1=C/c1ccc(-c2ccc3c(c2)CCNC3=O)s1.[Na+]
| -2.380103 |
CHEMBL3103423
|
Aqueous solubility of the compound
| 377.426 | -0.1657 | 72.3 | 0.117647 |
Cc1ccc(O)cc1Nc1cc(OCCN2CCOCC2)nc(-n2cnc3ccccc32)n1
| -5.172711 |
CHEMBL220645
|
Aqueous solubility at pH 7.4
| 446.511 | 3.28412 | 97.56 | 0.291667 |
CC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
| -3.715036 |
CHEMBL1761688
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake-flask method
| 425.451 | 3.8917 | 87.39 | 0.52381 |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n(COP(=O)(O)O)c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2n1COP(=O)(O)O)[C@@H](C)OC
| -4.0357 |
CHEMBL4799649
|
Equilibrium solubility of compound at pH 7.4 incubated for 24 to 48 hrs by HPLC analysis
| 1,333.209 | 8.5279 | 311.38 | 0.491525 |
OCCCCCCCCCCCCO
| -4.022276 |
CHEMBL17440
|
Aqueous solubility in 25 mM N-glycyl-glycine and 10 mM MgSO4 (pH 7.8)
| 202.338 | 2.872 | 40.46 | 1 |
CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1.O=C(O)/C=C\C(=O)O
| -5.76535 |
CHEMBL5075925
|
Water solubility of compound at pH 7 at 0.1 to 10 mg by HPLC-UV analysis
| 582.573 | 5.06986 | 199.71 | 0.133333 |
CS(=O)(=O)CCCOc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
| -3.30103 |
CHEMBL5285569
|
Aqueous solubility of the compound at pH 6.8
| 491.78 | 3.6517 | 98.49 | 0.263158 |
CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1O)Oc1ccccc1
| -3.715155 |
CHEMBL3120783
|
Aqueous solubility of the compound in phosphate buffer at pH 7 by reverse-phase UPLC-UV method
| 560.504 | 1.28598 | 203.55 | 0.416667 |
CC(C)(C)Oc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
| -4.19382 |
CHEMBL2088393
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 356.447 | 4.2182 | 71.45 | 0.263158 |
Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)nc1
| -4.982796 |
CHEMBL2181777
|
Solubility in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 576.697 | 6.59532 | 113.32 | 0.314286 |
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
| -7.484126 |
CHEMBL85139
|
Aqueous solubility of the compound in deionized water after 24 hrs by HPLC-UV based shake-flask method
| 287.322 | 3.1009 | 50.68 | 0.111111 |
c1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
| -4.838632 |
CHEMBL1834709
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 427.504 | 5.3476 | 64.64 | 0.192308 |
CN1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1
| -3.298432 |
CHEMBL4645043
|
Solubility of the compound in aqueous buffer at pH 7.4 using dried sample
| 572.087 | 2.6245 | 124.85 | 0.37037 |
CSc1ccc(OCc2nc(Cl)c(Cl)n2C)cc1
| -4.59346 |
CHEMBL1668885
|
Aqueous solubility of the compound at pH 7.5 at 25 degC
| 303.214 | 4.0278 | 27.05 | 0.25 |
Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CC[C@@H]2NC(=O)OCc1nc[nH]n1
| -4.638272 |
CHEMBL5203107
|
Aqueous solubility of compound at pH 7.4
| 432.843 | 3.1017 | 113.93 | 0.263158 |
C[S+]([O-])c1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
| -3.8041 |
CHEMBL3355624
|
Aqueous solubility of the compound at pH 6.5
| 411.508 | 3.2042 | 87.39 | 0.1 |
COc1cccnc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
| -3.345965 |
CHEMBL3828061
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 370.409 | 2.3201 | 87.38 | 0.315789 |
C=CCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
| -2.508914 |
CHEMBL3341857
|
Solubility of the compound in pure water by UV spectrophotometry
| 4,002.541 | -11.394 | 1,657.37 | 0.67033 |
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1
| -1.343902 |
CHEMBL3260990
|
Aqueous solubility of the compound in ethanol after 24 hrs by HPLC analysis
| 330.775 | 3.79988 | 91.28 | 0.25 |
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