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
|
|---|---|---|---|---|---|---|---|
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
| -3.353204 |
CHEMBL241329
|
Solubility of the compound in 50 mM phosphate buffer at pH 6.5 by lyophilisation solubility assay
| 387.911 | 3.83652 | 54.46 | 0.428571 |
CC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
| -1.758831 |
CHEMBL335207
|
Solubility, determined in phosphate buffer at pH 7
| 347.205 | 4.26542 | 67.77 | 0.125 |
CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)c(F)c(F)c2)no1
| -1.08831 |
CHEMBL3593343
|
Aqueous solubility of the compound in ethanol after 24 hrs by HPLC analysis
| 350.3 | 3.56378 | 91.28 | 0.25 |
O=C(/C=C/c1ccccc1O)CC(=O)c1ccc(O)c(O)c1
| -4.113509 |
CHEMBL4451204
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 298.294 | 2.6587 | 94.83 | 0.058824 |
CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl
| -4.721246 |
CHEMBL563175
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 477.454 | 4.0843 | 74.76 | 0.619048 |
CN(CCO)Cc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
| -6.150327 |
CHEMBL1097715
|
Aqueous solubility at pH 7.0
| 523.033 | 2.7302 | 86.52 | 0.357143 |
CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
| -4.468521 |
CHEMBL4755319
|
Aqueous solubility of compound in water
| 807.047 | 11.9653 | 98.66 | 0.163636 |
Cc1c(F)c(N2C[C@H]3C[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2C1CC1
| -4.253305 |
CHEMBL97523
|
Solubility (water, 22C, pH 7.2)
| 358.373 | 1.42762 | 87.46 | 0.5 |
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
| -4.862504 |
CHEMBL562725
|
Aqueous solubility by chemiluminescent nitrogen detection
| 510.037 | 6.073 | 52.65 | 0.16129 |
Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)c2)c(=O)c2cnccc21
| -3.548576 |
CHEMBL1938950
|
Solubility of the compound in 0.010 M aqueous hydrogen chloride at pH 7.4
| 424.382 | 4.2666 | 76.88 | 0.090909 |
COc1cc(OC)c2[nH]c3c(c(=O)c2c1)CCCC3
| -3.818156 |
CHEMBL1802714
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 259.305 | 2.4241 | 51.32 | 0.4 |
Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(F)cc2c1=O
| -5.69897 |
CHEMBL1911531
|
Aqueous solubility of the compound at pH 6.8
| 397.446 | 4.36002 | 60.55 | 0.347826 |
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)cc2C(N)=O)c1
| -4.017573 |
CHEMBL4457164
|
Solubility in buffer at pH 6.8
| 364.453 | 2.786 | 129.85 | 0.35 |
CN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
| -3.543147 |
CHEMBL2177587
|
Solubility in 50 mM phosphate buffer at pH 6.5 by HPLC method
| 474.992 | 4.858 | 87.46 | 0.185185 |
COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCO
| -5.691969 |
CHEMBL520025
|
Aqueous stability at pH 7.4
| 492.004 | 5.79238 | 95.99 | 0.16 |
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](CCCCN(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)[C@H](O)[C@H](C)O1
| -2.964502 |
CHEMBL589763
|
Aqueous solubility at pH 7.4
| 1,170.324 | 1.1511 | 349.1 | 0.55 |
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
| -4.21467 |
CHEMBL2017977
|
Solubility of the compound at pH 7
| 411.388 | 1.2078 | 102.52 | 0.529412 |
O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
| -3.718054 |
CHEMBL2385906
|
Aqueous solubility of the compound in water at pH 4.6
| 334.375 | 2.9244 | 62.54 | 0.2 |
Cc1cn2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nc2c(C)n1
| -3.516319 |
CHEMBL4081789
|
Solubility of the compound in phosphate buffer solution at pH 6.5 by HPLC-UV analysis
| 364.453 | 2.35024 | 65.77 | 0.35 |
CCn1c(NC(C)C)nc2c(C3CCN(C(C)C)CC3)csc2c1=O
| -3.015291 |
CHEMBL3403364
|
Solubility of the compound in phosphate buffer at pH 6.8
| 362.543 | 3.886 | 50.16 | 0.684211 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
| -3.568636 |
CHEMBL402011
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs
| 467.533 | 4.0219 | 98.06 | 0.192308 |
CC[C@H](CO)N1Cc2ccccc2C1=O
| -2.312298 |
CHEMBL1933987
|
Solubility of the compound in deionized water
| 205.257 | 1.4133 | 40.54 | 0.416667 |
O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
| -5.30103 |
CHEMBL3263303
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 328.5 | 4.2232 | 41.13 | 0.952381 |
c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
| -4 |
CHEMBL2152524
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs
| 320.48 | 4.6606 | 6.48 | 0.454545 |
COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(C)=O
| -3.571375 |
CHEMBL498418
|
Solubility in water
| 384.454 | 0.5559 | 124.96 | 0.470588 |
C=C(c1ccc(N(C)C)c(C#N)c1)c1cc(OC)c(OC)c(OC)c1
| -3.60516 |
CHEMBL3594063
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 48 hrs by spectrophotometric analysis
| 338.407 | 3.71158 | 54.72 | 0.25 |
CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
| -5.128583 |
CHEMBL2392832
|
Solubility of the compound in phosphate buffer at pH 6.4
| 470.599 | 2.5443 | 113.24 | 0.521739 |
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@](C)(CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
| -3.989276 |
CHEMBL3400926
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 840.12 | 3.4687 | 215.14 | 0.711111 |
CC(=O)N[C@H]1[C@H](OCCn2cc(COC(=O)C[C@H](O)C[C@H](O)CCn3c(-c4ccc(F)cc4)c(-c4ccccc4)c(C(=O)Nc4ccccc4)c3C(C)C)nn2)O[C@H](CO)[C@H](O)[C@@H]1O
| -3.49485 |
CHEMBL4565242
|
Solubility of the compound in water incubated for 15 mins under shaking conditions by UV spectrophotometry
| 886.975 | 3.5242 | 239.75 | 0.413043 |
COc1ccc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)nc1
| -4.366017 |
CHEMBL156305
|
Solubility (buffer pH 7.4)
| 696.849 | 4.6674 | 155.01 | 0.358974 |
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(N=S(C)(C)=O)cc2F)cn1
| -5.585027 |
CHEMBL3358009
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 529.52 | 3.6707 | 109.84 | 0.428571 |
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)cc1
| -8.045757 |
CHEMBL3358361
|
Aqueous solubility of the compound after 12 hrs by shake-flask method
| 338.359 | 3.3613 | 83.83 | 0.1 |
Cc1csc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1
| -4.39794 |
CHEMBL4593717
|
Aqueous solubility of compound
| 452.584 | 5.38172 | 75.62 | 0.272727 |
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
| -6.045757 |
CHEMBL5087151
|
Solubility of the compound at pH 7.4
| 511.5 | 5.59832 | 89.55 | 0.296296 |
NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
| -3.966987 |
CHEMBL226630
|
Aqueous solubility in phosphate-buffered saline at pH 7.4 by HPLC
| 324.381 | 1.8982 | 131.34 | 0.733333 |
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1
| -4.207608 |
CHEMBL3403854
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after overnight incubation by HPLC analysis
| 475.543 | 1.8287 | 116.68 | 0.444444 |
CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
| -4.197225 |
CHEMBL258202
|
Aqueous solubility at pH 6.5
| 346.456 | 3.27382 | 83.12 | 0.352941 |
CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CNC(C)=O)cc3)c2c1N
| -5.350994 |
CHEMBL4078333
|
Aqueous solubility of compound in pH 7 citrate buffer using amorphous form after 16 hrs by LC-MS/MS analysis
| 484.672 | 5.2128 | 103.96 | 0.26087 |
CN1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc3ccccc23)CC1.Cl.Cl
| -4.946922 |
CHEMBL4075337
|
Aqueous solubility of the compound at pH 6.5 by nephelometry
| 458.796 | 5.5156 | 53.08 | 0.3 |
O=C(O)c1cc(-c2ccc([C@@]3(O)C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -5.523618 |
CHEMBL5092515
|
Aqueous solubility of the compound at pH 4
| 517.547 | 6.8503 | 69.56 | 0.258065 |
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OC1CCCC1
| -6.14745 |
CHEMBL1096812
|
Solubility in 0.1 M phosphate buffer at pH 7.4 by shake-flask method
| 421.28 | 5.5684 | 73.59 | 0.3 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -3.763875 |
CHEMBL65
|
Aqueous solubility of the compound in 0.1 M Na2HPO4 solution at pH 7.4 incubated for 24 hrs by HPLC analysis
| 348.358 | 2.0796 | 81.42 | 0.25 |
CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
| -3.917215 |
CHEMBL3114208
|
Aqueous solubility in phosphate buffer at pH 7.4
| 445.545 | 2.96382 | 107.25 | 0.428571 |
COc1ccc(CNC(=O)C2CCNCC2)c(C(F)(F)F)c1
| -3 |
CHEMBL4094206
|
Solubility in sodium phosphate buffer at pH 7.4
| 316.323 | 2.3298 | 50.36 | 0.533333 |
Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(F)c1
| -5.053051 |
CHEMBL2403338
|
Aqueous solubility of the compound in amorphous form at pH 6.8 after 24 hrs by shake flask method
| 429.373 | 5.09842 | 57.01 | 0.136364 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cncc(C#N)c1
| -4.221849 |
CHEMBL4469468
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 467.504 | 4.53946 | 109.88 | 0.222222 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc([N+](=O)[O-])cc2)n1
| -3.832034 |
CHEMBL441793
|
Aqueous solubility at pH 7.5
| 448.31 | 6.0288 | 102.09 | 0.2 |
Cc1cncc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1
| -5.301573 |
CHEMBL157086
|
Solubility (buffer pH 7.4)
| 680.85 | 4.96722 | 145.78 | 0.358974 |
CC(=O)N1CCc2cc(-c3cccc4c3CCCC4)cc(N3CCCC3=O)c21
| -3.567031 |
CHEMBL5201541
|
Solubility of compound at pH 7.4
| 374.484 | 4.2682 | 40.62 | 0.416667 |
CCOC(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1
| -4.761708 |
CHEMBL2419746
|
Aqueous solubility of the compound at pH 4.73
| 577.707 | 2.8032 | 146.35 | 0.333333 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(Cl)c3)nc1)C2
| -6.417556 |
CHEMBL1630567
|
Solubility of the compound in water at pH 7.0 by HPLC
| 470.791 | 4.3831 | 101.54 | 0.263158 |
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21
| -5.247546 |
CHEMBL1938949
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 424.382 | 4.2666 | 76.88 | 0.090909 |
Cc1ccc(NC(=O)c2ccnc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
| -6.79588 |
CHEMBL5083789
|
Solubility of the compound at pH 7.4
| 509.509 | 5.18092 | 98.78 | 0.296296 |
Cc1c(-c2ccc(N3CC[C@H](F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O
| -6 |
CHEMBL4080005
|
Aqueous solubility of compound
| 358.363 | 4.32992 | 36.1 | 0.25 |
O=C(O)CCC(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
| -4.221849 |
CHEMBL2380336
|
Aqueous solubility in phosphate buffer at pH 7.4
| 440.843 | 4.4538 | 119.48 | 0.142857 |
Cc1ncccc1-c1cnc(NCc2c(F)cc(Cl)c3c2CCO3)n2cnnc12
| -6.69897 |
CHEMBL4762963
|
Solubility of the compound at pH 7.4
| 410.84 | 3.83422 | 77.23 | 0.2 |
CCC(CC)c1nc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)cs1
| -3.906578 |
CHEMBL3609539
|
Aqueous solubility of the compound at pH 6.8 by high throughput equilibrium method
| 407.565 | 3.96022 | 101.21 | 0.555556 |
CC12CC3CC(C)(C1)CC(N1C(=O)C(=O)N(C4C5CC6CC(C5)CC4C6)C1=O)(C3)C2
| -4 |
CHEMBL4642321
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 410.558 | 4.3509 | 57.69 | 0.88 |
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC
| -5.312643 |
CHEMBL348436
|
Aqueous solubility of the compound in water after 1 hr by UV-vis spectrophotometer analysis
| 314.293 | 2.8884 | 89.13 | 0.117647 |
COc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
| -5.69897 |
CHEMBL498587
|
Solubility in pH 7.4 buffer
| 423.498 | 3.2037 | 89.47 | 0.333333 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)O
| -3.559651 |
CHEMBL2012792
|
Aqueous solubility of the compound at pH 7.4 by HPLC/UV analysis
| 424.46 | 5.5282 | 132.16 | 0.08 |
COc1c(C2CC2c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
| -4.725842 |
CHEMBL4080903
|
Aqueous solubility of the compound at pH 7.2
| 485.606 | 4.0816 | 104.81 | 0.44 |
CC(C)OCCCn1c(=O)c2cc(Cl)ccc2n2c(=S)[nH]nc12
| -4.613088 |
CHEMBL4756416
|
Aqueous solubility of compound
| 352.847 | 3.17529 | 64.32 | 0.4 |
O=C(Nc1nc2cc(Cl)ccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
| -4.358864 |
CHEMBL3354561
|
Solubility in pH 6.8 buffer by UPLC method
| 456.977 | 2.5931 | 99.68 | 0.5 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO
| -5.104086 |
CHEMBL2012795
|
Aqueous solubility of the compound at pH 7.4 by HPLC/UV analysis
| 410.477 | 5.3223 | 115.09 | 0.12 |
N#Cc1cnccc1COc1cnc(N2CCN(c3nnc(C(F)(F)F)o3)CC2)nc1
| -3.920819 |
CHEMBL4229220
|
Solubility of the compound at pH 7.4
| 432.366 | 2.05068 | 117.09 | 0.333333 |
CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NS(=O)(=O)c3ccccc3)c2)N=C(C2CCCCC2)c2ccccc21
| -3.190464 |
CHEMBL311154
|
Solubility at a pH 7.4
| 573.675 | 4.2989 | 137.04 | 0.266667 |
NC(=O)N1c2ccccc2C=Cc2ccccc21
| -4.022276 |
CHEMBL108
|
Aqueous solubility of compound at pH 7.4
| 236.274 | 3.3872 | 46.33 | 0 |
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)cnc2s1
| -5.187087 |
CHEMBL3263586
|
Aqueous solubility of the compound at pH 7.4
| 311.37 | 3.0608 | 79.8 | 0.066667 |
Cc1c(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)cc(F)c2ccc(C#N)cc12
| -4.184654 |
CHEMBL3967150
|
Aqueous solubility of the compound at pH 6.5 by shake-flask method
| 431.423 | 3.8803 | 97.11 | 0.125 |
C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-].[Na+]
| -3.141747 |
CHEMBL4581078
|
Solubility of compound in water
| 346.487 | 1.3048 | 60.36 | 0.75 |
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2c(N)ncnc21
| -5.356547 |
CHEMBL4794903
|
Aqueous solubility of compound in pH 6.5
| 439.479 | 3.27328 | 139.58 | 0.166667 |
COC(=O)c1ccc(CNC(=O)C2CCc3ccccc3C2)cc1
| -3.90309 |
CHEMBL1688823
|
Aqueous solubility of the compound in 0.1 uM phosphate buffer at pH 7.4
| 323.392 | 2.8945 | 55.4 | 0.3 |
O=c1c2ccncc2n2c(=S)[nH]nc2n1CCc1ccccc1
| -4.271668 |
CHEMBL4761255
|
Aqueous solubility of compound
| 323.381 | 2.34449 | 67.98 | 0.125 |
CS(=O)(=O)O.CS(=O)(=O)O.Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(OC(=O)CN(C)C)CC4)cc23)ccc1F
| -3.497314 |
CHEMBL4633145
|
Solubility in pH 7.4 phosphate buffer at 1 mg at 25 degC by HPLC analysis
| 722.84 | 2.22322 | 218.4 | 0.518519 |
COC(=O)CCSc1ccc([N+](=O)[O-])c2nonc12
| -4 |
CHEMBL3360524
|
Solubility in water
| 283.265 | 1.7862 | 108.36 | 0.3 |
COc1cc(/C=C/C(=O)NCCNC(=O)CCCCC2CCSS2)ccc1O
| -4.26624 |
CHEMBL4789219
|
Solubility of compound in water by HPLC analysis
| 424.588 | 3.3605 | 87.66 | 0.5 |
CC(C)OC(=O)OCn1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n(C)c1=O
| -4.302531 |
CHEMBL4577434
|
Aqueous solubility of the compound in water at pH 7.0 after overnight incubation by HPLC-UV analysis
| 541.87 | 3.64708 | 130.37 | 0.318182 |
CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@@H](O)C5)ccn4)C3)cc2OC)cc1
| -4.812479 |
CHEMBL4460662
|
Aqueous solubility of the compound in pH 7.2 phosphate buffered saline
| 547.652 | 2.8874 | 104.59 | 0.419355 |
CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
| -4.552842 |
CHEMBL3319488
|
Solubility of the compound in phosphate buffer at pH 7.4
| 457.481 | 2.6842 | 79.18 | 0.347826 |
O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
| -3.748001 |
CHEMBL4554146
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 430.455 | 1.804 | 89.53 | 0.5 |
COc1cccc2c(=O)c3c([nH]c12)CC(C)(C)CC3
| -4.040959 |
CHEMBL1802660
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 257.333 | 3.0516 | 42.09 | 0.4375 |
CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
| -4.104282 |
CHEMBL252258
|
Solubility at pH 6.5 buffer
| 508.56 | 5.0611 | 64.68 | 0.615385 |
COc1cncc(-c2cc(-c3cn4cccc(C(N)=O)c4n3)ccn2)c1
| -4.657577 |
CHEMBL2414336
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 after 24 hrs
| 345.362 | 2.5658 | 95.4 | 0.052632 |
COc1cc(C(=O)Nn2c(NCc3ccc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)nc3ccccc32)on1
| -4.853872 |
CHEMBL591676
|
Solubility in aqueous buffer
| 591.962 | 5.98592 | 133.13 | 0.107143 |
COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC.[Br-]
| -2.368686 |
CHEMBL314502
|
Aqueous solubility
| 467.429 | 1.26558 | 59.32 | 0.52381 |
CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.Cl.Cl
| -5.638272 |
CHEMBL4063342
|
Aqueous solubility of the compound in solution at pH 6.8
| 567.905 | 3.5825 | 115.89 | 0.28 |
N#Cc1cnc(NC(=O)CCCOc2ccccc2)s1
| -5.958607 |
CHEMBL4549436
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by nephelometry
| 287.344 | 2.81248 | 75.01 | 0.214286 |
CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1
| -3.60206 |
CHEMBL518770
|
Aqueous solubility of the compound
| 488.419 | 4.9231 | 83.72 | 0.333333 |
Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
| -7 |
CHEMBL4211454
|
Aqueous solubility of the compound at pH 7.4 measured after 24 hrs by HPLC analysis
| 480.454 | 3.5578 | 96.78 | 0.217391 |
CNC(=O)c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1
| -4.522879 |
CHEMBL4865822
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 492.627 | 4.43488 | 85.98 | 0.3 |
CC(Cn1ncc2c(Nc3cccc(O)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
| -6.690757 |
CHEMBL3547140
|
Aqueous solubility in water at 1 mg after 24 hrs at 20 degC by UV/LC-MS analysis
| 490.633 | 4.5035 | 88.33 | 0.346154 |
COc1ccc2c(=O)c(C)c(-c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
| -6.522879 |
CHEMBL4458396
|
Aqueous solubility of the compound in pH 7.4 phosphate buffered saline
| 429.398 | 4.65552 | 69.14 | 0.181818 |
CC(=O)n1c(=S)[nH]c2ccccc21
| -3.337242 |
CHEMBL1817710
|
Aqueous solubility of the compound in water
| 192.243 | 2.35899 | 37.79 | 0.111111 |
CC[C@@]1(OC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -1.600936 |
CHEMBL4762570
|
Aqueous solubility of the compound in 0.1 M Na2HPO4 solution at pH 7.4 incubated for 24 hrs by HPLC analysis
| 845.808 | -1.9584 | 293.35 | 0.564103 |
CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C(C)C(=O)N[C@H]2CC(=O)OC2O)c1=O
| -1.065502 |
CHEMBL4203378
|
Aqueous solubility of the compound in pH 7.4 buffered water after 24 hrs
| 587.593 | 1.8411 | 186.54 | 0.275862 |
CC(C)Oc1cc2c(cc1NC(=O)C1CCNC1)n(C)c(=O)n2C
| -3.391332 |
CHEMBL3828186
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 332.404 | 1.2122 | 77.29 | 0.529412 |
CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4C)ncnc21
| -3.886057 |
CHEMBL4754014
|
Solubility of the compound at pH 7
| 508.586 | 3.48272 | 110 | 0.392857 |
Nc1nc(-c2ccco2)c2nn[nH]c2n1
| -4.522879 |
CHEMBL459312
|
Aqueous solubility in phosphate buffered saline
| 202.177 | 0.5901 | 106.51 | 0 |
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
| -3.590067 |
CHEMBL12
|
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
| 284.746 | 3.1538 | 32.67 | 0.125 |
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