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
|
|---|---|---|---|---|---|---|---|
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6CC(C5)O6)cc4)C3)o2)cc1
| -5.522879 |
CHEMBL4451221
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 462.506 | 2.6217 | 90.16 | 0.4 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C[S+](C)[O-])cc2F)cn1
| -4.075721 |
CHEMBL3358003
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 514.505 | 3.1901 | 103.47 | 0.428571 |
COc1cccc2cc(CSc3nc4cncnc4n3[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H]3O)c(=O)oc12
| -3.376142 |
CHEMBL1766751
|
Solubility of compound in water by HPLC-UV method
| 514.516 | 1.4159 | 159.03 | 0.347826 |
CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O
| -4.677781 |
CHEMBL4067401
|
Aqueous solubility of the compound at pH 7.4
| 486.454 | 3.13 | 99.73 | 0.304348 |
COc1cc2[nH]c3c(c(=O)c2cc1Cl)CS(=O)(=O)CC3
| -4.619789 |
CHEMBL1802943
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 313.762 | 1.661 | 76.23 | 0.307692 |
COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
| -3.769551 |
CHEMBL1094408
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 448.531 | 1.5786 | 114.43 | 0.391304 |
CS(=O)(=O)NCCCNS(C)(=O)=O
| -4 |
CHEMBL2234355
|
Solubility of the compound in water
| 230.311 | -1.5251 | 92.34 | 1 |
Cc1cc(C(=O)O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
| -4.366532 |
CHEMBL4875851
|
Solubility of the compound in pH 7 phosphate buffer by shake-flask method
| 715.996 | 10.81902 | 66.84 | 0.235294 |
O=C1Nc2ccccc2/C1=C1/Nc2ccc(O)cc2/C1=N\O
| -5.035922 |
CHEMBL4092606
|
Solubility of the compound in water by spectrophotometric method
| 293.282 | 2.3594 | 93.95 | 0 |
O=C(Nc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1
| -3.815309 |
CHEMBL4793746
|
Solubility of the compound at pH 7
| 318.38 | 3.6669 | 61.02 | 0.157895 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
| -3.39794 |
CHEMBL1797536
|
Solubility of the compound in buffer
| 957.207 | 7.25023 | 204.88 | 0.351852 |
CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
| -2.807717 |
CHEMBL447977
|
Solubility in water at pH 7.0
| 931.291 | 10.62348 | 213.88 | 0.68 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| -0.024879 |
CHEMBL521
|
Solubility of the compound in TPAB-LA1 solvent at 37 degC measured after 24 hrs by HPLC analysis
| 206.285 | 3.0732 | 37.3 | 0.461538 |
COc1ccc(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1
| -4.447917 |
CHEMBL4225373
|
Solubility of the compound in JP2 buffer at pH 6.8 at 10 mmol/L
| 476.833 | 5.78612 | 52.41 | 0.4 |
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC[C@@H](O)C4)nc3n2)cc1CO
| -4.886057 |
CHEMBL2336332
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 451.527 | 1.9888 | 104.07 | 0.458333 |
CCC(COC)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
| -4.276356 |
CHEMBL1834687
|
Aqueous solubility of compound by chemiluminescent nitrogen detection analysis
| 453.489 | 4.5327 | 71.53 | 0.24 |
COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
| -4.236572 |
CHEMBL4639711
|
Aqueous solubility of the compound at pH 7.4 after 30 mins by nephelometric analysis
| 430.426 | 4.7916 | 43.7 | 0.26087 |
O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)c1ccccc1
| -4.746474 |
CHEMBL4212723
|
Solubility of the compound at pH 7.4
| 341.37 | 4.6559 | 68.02 | 0 |
CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)CC2)c(F)c1
| -3.202139 |
CHEMBL496110
|
Aqueous solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay
| 490.557 | 1.4747 | 113.25 | 0.391304 |
C=CC(=O)N[C@H]1CCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3[C@@H]1CN=C(CC(C)C)C=C1C
| -5.154902 |
CHEMBL5206366
|
Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis
| 520.659 | 4.4169 | 115.79 | 0.444444 |
Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2cccc(Cl)c2)n1
| -4.823909 |
CHEMBL2152076
|
Solubility of the compound in 0.1 M phosphate buffer after 24 hrs by UV/MS analysis
| 456.912 | 6.0593 | 102.74 | 0 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C
| -3.79588 |
CHEMBL477786
|
Aqueous solubility at pH 7.4
| 435.532 | 2.61392 | 99.41 | 0.391304 |
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
| -4.722805 |
CHEMBL408217
|
Solubility in water at 25 degC
| 422.566 | 4.8064 | 112.7 | 0.695652 |
N=C(N)c1ccc(Oc2cc(Oc3ccc(C(=N)N)cc3)cc(C(=O)N[C@H]3CC[C@H](N)CC3)c2)cc1
| -3.712198 |
CHEMBL3289023
|
Aqueous solubility of the compound
| 486.576 | 3.83904 | 173.32 | 0.222222 |
CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCCC3)cc1
| -4.455932 |
CHEMBL4855403
|
Aqueous solubility of the compound
| 321.464 | 5.5053 | 29.1 | 0.409091 |
COc1c(C)cnc(CN2CC(=O)Nc3c(Cl)nc(N)nc32)c1C
| -3.419075 |
CHEMBL561111
|
Aqueous solubility at pH 3
| 348.794 | 1.69134 | 106.26 | 0.333333 |
CN(C)CCN(C)C(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
| -4.042554 |
CHEMBL1165423
|
Solubility in water by spectrophotometry
| 390.443 | 2.2918 | 81.75 | 0.227273 |
COc1cccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)c1
| -4.838632 |
CHEMBL1834775
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 459.546 | 5.3417 | 84.87 | 0.222222 |
CCCCCCOc1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1Cl
| -5.221849 |
CHEMBL562584
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 401.334 | 3.9571 | 58.64 | 0.578947 |
CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
| -4.21467 |
CHEMBL3220033
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 436.476 | 2.12778 | 126.32 | 0.428571 |
COc1ccc(-c2csc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)c2)cc1OC
| -5.522879 |
CHEMBL2420481
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 411.443 | 1.7865 | 101.13 | 0.210526 |
Cl.O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1
| -2.495206 |
CHEMBL3715424
|
Solubility in Cremophore:EToH:saline solution in normal conditions using Amber vials after 8 hrs by HPLC method (Rvb = 1 mg/ml at 0 hrs)
| 312.756 | 3.6533 | 63.08 | 0 |
CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)C(C)(C)C4)cc2)CC1
| -4.008774 |
CHEMBL563641
|
Solubility at pH 7
| 446.559 | 2.3051 | 105.2 | 0.416667 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)nc3)nc1)C2
| -4.779529 |
CHEMBL1630571
|
Solubility of the compound in water at pH 7.0 by HPLC
| 421.335 | 3.2449 | 105.2 | 0.277778 |
Cc1cc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)oc1C
| -4.269256 |
CHEMBL388336
|
Aqueous solubility of the compound
| 371.78 | 2.44284 | 100.86 | 0.166667 |
CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
| -4.148742 |
CHEMBL2160166
|
Solubility of the compound in Britton-Robinson buffer at pH 9 by high-throughput HPLC method
| 424.541 | 5.22862 | 53.05 | 0.4 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.O=CO
| -5.26683 |
CHEMBL5087862
|
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
| 554.563 | 4.19806 | 173.85 | 0.206897 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccccc1
| -6.920819 |
CHEMBL4059755
|
Solubility of the compound in phosphate buffer at pH 7.4 using solid sample at 23 degreeC
| 562.573 | 4.3508 | 111.55 | 0.266667 |
NC(=O)c1cccc(Nc2nccc(-c3[nH]c(C4CC4)nc3-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)c1
| -6.39794 |
CHEMBL255496
|
Aqueous solubility in NaH2PO4 at pH 7.4 after 24 hrs by HPLC
| 633.034 | 7.5698 | 150.71 | 0.129032 |
Cc1csc(-c2cnc3c(c2)n(CC(=O)N(C)C)c(=O)n3C)c1
| -4.60206 |
CHEMBL4799503
|
Solubility of compound in phosphate buffer at pH 7 measured after 3 days
| 330.413 | 1.86012 | 60.13 | 0.3125 |
CNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOC[C@@H]3C)n2)cc1C
| -4.070581 |
CHEMBL3410655
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 433.534 | 1.97302 | 113.52 | 0.45 |
CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
| -2.853872 |
CHEMBL294160
|
Solubility (phosphate buffer, pH 7.4)
| 791.007 | 3.1609 | 229.66 | 0.52381 |
CC(C)(C)c1nc(-c2ccc[nH]2)c2cc(C(N)=O)c(N)nc2n1
| -3.886057 |
CHEMBL3634880
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 310.361 | 1.9985 | 123.57 | 0.25 |
CCCCCCOc1ccc2cc(C(=O)CCN(C)C)ccc2c1
| -5.09691 |
CHEMBL538150
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 327.468 | 4.9333 | 29.54 | 0.47619 |
c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
| -4.49485 |
CHEMBL1834844
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 357.457 | 5.0866 | 50.09 | 0.173913 |
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
| -4.657577 |
CHEMBL2017976
|
Solubility of the compound at pH 7
| 359.39 | -0.5177 | 122.49 | 0.5 |
Cc1cc(=O)c2c(OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
| -3.366532 |
CHEMBL5287217
|
Aqueous solubility of the compound at pH 6.8
| 399.661 | 4.02542 | 64.35 | 0.176471 |
Cc1cnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1
| -5.30103 |
CHEMBL5086885
|
Solubility of compound at pH 7
| 391.888 | 3.19682 | 111.61 | 0.4375 |
CCNc1nc(N2CC(=O)Nc3cc(OC)ccc32)c2ccccc2n1
| -5.105565 |
CHEMBL4095378
|
Aqueous solubility of the compound at pH 7.4 by HPLC-UV method
| 349.394 | 3.1604 | 79.38 | 0.210526 |
CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
| -3.932349 |
CHEMBL493344
|
Solubility at pH 7.4
| 470.665 | 5.76452 | 52.98 | 0.448276 |
O=C(c1cccc(/C=c2\[nH]c(=O)/c(=C/c3ccccn3)[nH]c2=O)c1)N1CCC1
| -5.752478 |
CHEMBL4225120
|
Solubility of the compound in water after 24 hrs by HPLC analysis
| 374.4 | -0.0383 | 98.92 | 0.142857 |
CCOc1ccc2[nH]c3c(c(=O)c2c1)CCCC3
| -5.30103 |
CHEMBL1802707
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 243.306 | 2.8056 | 42.09 | 0.4 |
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
| -3.824888 |
CHEMBL1689047
|
Aqueous solubility of the compound at pH 6.8 by HPLC in presence of bile acid
| 481.084 | 6.65904 | 58.95 | 0.428571 |
CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1.Cl.Cl
| -2.56844 |
CHEMBL3216218
|
Solubility in water
| 555.304 | 4.0497 | 69.2 | 0.304348 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(C)=O
| -3.194689 |
CHEMBL495740
|
Solubility at 50 mg in phosphate buffer at pH 5.0
| 356.4 | -0.2674 | 124.96 | 0.4 |
C[C@@H]1CN(c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC2CCOCC2)CCN1
| -3.39794 |
CHEMBL4756823
|
Aqueous solubility of the compound
| 474.556 | 3.6762 | 83.57 | 0.583333 |
C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccccc32)n1
| -4.69897 |
CHEMBL4288033
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 428.518 | 1.6565 | 116.23 | 0.45 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc4c(c3)OCO4)ccc12
| -4.49485 |
CHEMBL1834829
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 473.548 | 5.2938 | 64.64 | 0.25 |
CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
| -2.853872 |
CHEMBL3629574
|
Solubility of compound in water
| 645.204 | 3.9547 | 92.17 | 0.4 |
O=C(C1[C@@H]2CC[C@@]1(c1ccccc1)C2)N1CCCCC1
| -3.308035 |
CHEMBL5271391
|
Solubility of compound at pH 7.4
| 269.388 | 3.3668 | 20.31 | 0.611111 |
COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@@H]1C
| -3.202732 |
CHEMBL4060050
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 381.44 | 1.982 | 100.96 | 0.368421 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(-c3ccc(C(F)(F)F)cc3)cn1)C2
| -5.700348 |
CHEMBL1630825
|
Solubility of the compound in water at pH 7.0 by HPLC
| 421.335 | 3.2449 | 105.2 | 0.277778 |
O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
| -4.309341 |
CHEMBL496091
|
Aqueous solubility at pH 7.4
| 468.888 | 4.1126 | 76.05 | 0.25 |
CCN(CC)CCCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
| -5.008236 |
CHEMBL209476
|
Aqueous solubility at pH 7.4
| 509.572 | 7.0053 | 45.14 | 0.310345 |
O=C(C1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL591017
|
Aqueous solubility of the compound
| 559.632 | 2.8071 | 112.65 | 0.458333 |
Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)NC12CCC(O)(CC1)CC2
| -3.376751 |
CHEMBL5193039
|
Aqueous solubility of compound at pH 6.8
| 555.123 | 3.2433 | 116.84 | 0.62069 |
CN1CCN(CCCCCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CC1.Cl.Cl
| -1.621366 |
CHEMBL4102512
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 539.456 | 3.6814 | 107.38 | 0.423077 |
Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3ccccc3C(N)=O)nc2n1
| -4.754754 |
CHEMBL4788973
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 incubated for 2 hrs
| 372.388 | 2.45092 | 115.27 | 0.05 |
C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1
| -5.686497 |
CHEMBL4551060
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis
| 262.356 | 4.25164 | 17.82 | 0.166667 |
CC1=CC(=O)C(C(C)C)=CC1=O
| -2.545324 |
CHEMBL1672002
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 measured after 24 hrs by HPLC method
| 164.204 | 1.6669 | 34.14 | 0.4 |
CCN(CC)c1ccc(/C=C2/SC(Nc3ccccc3Cl)=NC2=O)cc1
| -7.586497 |
CHEMBL3401998
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 385.92 | 5.2686 | 44.7 | 0.2 |
C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
| -4.237255 |
CHEMBL3334567
|
Solubility of the compound in aqueous buffer at pH 7.4 by HPLC method
| 345.37 | 1.8788 | 91.61 | 0.176471 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccc(F)c4)cn3n2)c1)N1CCC(F)(F)C1
| -5.55752 |
CHEMBL4515207
|
Solubility of the compound in pH 6.5 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 456.403 | 4.6094 | 75.42 | 0.181818 |
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)N3CCC3)c2)[nH]c1=O
| -4.996273 |
CHEMBL4228688
|
Solubility of the compound in water after 24 hrs by HPLC analysis
| 419.485 | 0.5873 | 114.71 | 0.304348 |
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
| -4.219873 |
CHEMBL201307
|
Solubility in phosphate buffer at pH 7.4, 25 degC
| 580.686 | 4.632 | 121.73 | 0.37931 |
C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
| -3.860121 |
CHEMBL3393148
|
Solubility in buffer assessed as light scattering
| 338.157 | 2.79948 | 79.55 | 0.142857 |
CN1CCCC1CCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
| -4.290434 |
CHEMBL4745295
|
Aqueous solubility of compound
| 347.419 | 2.33019 | 58.33 | 0.4375 |
Cc1ocnc1COc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
| -4.57728 |
CHEMBL4869872
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake flask method
| 494.938 | 5.967 | 93.94 | 0.071429 |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
| -4.448567 |
CHEMBL2171930
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 477.547 | 5.60782 | 93.71 | 0.178571 |
Cl.O=C(OCCCCCN1CCCCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| -1.664165 |
CHEMBL4069443
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 473.953 | 4.108 | 104.14 | 0.4 |
Cc1ccc(C(C)C)cc1OC(=O)CCN.Cl
| 0.269426 |
CHEMBL4459354
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 257.761 | 2.79442 | 52.32 | 0.461538 |
COc1ccc(C2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O
| -3.950782 |
CHEMBL566209
|
Relative aqueous solubility at pH 7.4 by filter plate assay
| 444.44 | 2.8854 | 105.12 | 0.318182 |
CC(=O)N[C@H]1[C@H](OCCNC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
| -3.366532 |
CHEMBL5280634
|
Solubility of the compound in water incubated for 15 mins under shaking conditions by UV spectrophotometry
| 804.913 | 3.3055 | 211.84 | 0.418605 |
Cc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1
| -5.522879 |
CHEMBL3298842
|
Solubility of the compound at pH 7
| 494.639 | 4.8599 | 80.46 | 0.451613 |
CC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -3.681053 |
CHEMBL3397370
|
Aqueous solubility of the compound by HPLC method
| 402.354 | 2.252 | 96.65 | 0.4 |
COc1ccc(CCNc2nc3cc(OC)ccc3c(=O)n2C)cc1
| -4.928645 |
CHEMBL3933716
|
Aqueous equilibrium solubility of compound in pH 7.4 solution at 20 degC
| 339.395 | 2.6053 | 65.38 | 0.263158 |
CC[C@H](C)[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
| -3.744064 |
CHEMBL1923620
|
Aqueous solubility of the compound
| 554.707 | 3.2341 | 99.77 | 0.516129 |
COc1cc(C(=O)c2nn(-c3ccccc3)nc2N2CCNCC2)cc(OC)c1OC
| -5.284403 |
CHEMBL4743568
|
Solubility of compound in water at pH 7.4 by UV-HPLC method
| 423.473 | 1.9337 | 90.74 | 0.318182 |
COc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
| -6 |
CHEMBL4126332
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 411.505 | 5.662 | 81 | 0.230769 |
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1
| -4.806741 |
CHEMBL2181705
|
Solubility of the compound at pH 7
| 320.414 | 3.05136 | 63.41 | 0.4375 |
c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
| -4.022276 |
CHEMBL2152523
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs
| 348.534 | 5.4408 | 6.48 | 0.5 |
Cc1cccc2nccc(NCCNCCNc3ccnc4cccc(C)c34)c12
| -1.530178 |
CHEMBL2063622
|
Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis
| 385.515 | 4.51344 | 61.87 | 0.25 |
O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)C1CCCNC1
| -4.135596 |
CHEMBL4754165
|
Aqueous solubility of compound
| 404.471 | 1.35179 | 96.22 | 0.444444 |
N#Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
| -3.60206 |
CHEMBL4087765
|
Solubility of the compound in buffer
| 253.692 | 3.75498 | 52.47 | 0 |
CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)cc23)C1=O
| -4.545613 |
CHEMBL4085792
|
Solubility of the compound in phosphate buffered saline kept in shaker for 1 hr
| 340.364 | 2.90172 | 88.33 | 0.125 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCCC(=O)O)C(=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
| -2.056474 |
CHEMBL2063705
|
Aqueous solubility of the compound at pH 7.4 by RP-HPLC analysis
| 1,366.644 | 9.15332 | 369.33 | 0.383333 |
Cc1ccc(Oc2cc(OC(C)C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
| -2.858009 |
CHEMBL4762983
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 461.518 | 5.44184 | 95.7 | 0.269231 |
CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1
| -3.238824 |
CHEMBL3114209
|
Aqueous solubility in phosphate buffer at pH 7.4
| 431.518 | 2.6554 | 107.25 | 0.4 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
| -5.638272 |
CHEMBL3358002
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 532.476 | 2.65 | 123.78 | 0.4 |
CC(C)c1cc(CN(C)C(=O)NCC23CC4CC(CC(C4)C2)C3)no1
| -3.69897 |
CHEMBL3633674
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 345.487 | 4.1558 | 58.37 | 0.8 |
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