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
|
|---|---|---|---|---|---|---|---|
COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
| -4.481486 |
CHEMBL3673434
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 385.439 | 3.5297 | 80.32 | 0.380952 |
C[C@@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
| -1.09691 |
CHEMBL4251517
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 345.399 | 1.9334 | 107.53 | 0.388889 |
C[S+]([O-])c1ccc(-c2cnc3ccc(-c4cccc([S+](C)[O-])c4)nn23)cc1
| -3.716699 |
CHEMBL3355633
|
Aqueous solubility of the compound at pH 6.5
| 395.509 | 3.5381 | 76.31 | 0.1 |
O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCN1CCCCC1
| -5.160642 |
CHEMBL4762683
|
Aqueous solubility of compound
| 347.419 | 2.33179 | 58.33 | 0.4375 |
CONC(=O)[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1
| -4.107349 |
CHEMBL3740317
|
Solubility of compound in distilled water after 24 hrs by HPLC analysis
| 397.366 | 2.0762 | 98.58 | 0.157895 |
Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])c2ccccc2n1
| -6.69897 |
CHEMBL1688012
|
Aqueous solubility of compound at pH 7.4
| 322.324 | 4.09542 | 97.16 | 0.058824 |
COc1ccc(N(CCOP(=O)(O)O)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -2.503556 |
CHEMBL4755292
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 557.949 | 3.4701 | 140.42 | 0.227273 |
CC(O)C(=O)O.CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2
| -1.856514 |
CHEMBL4066484
|
Aqueous solubility of compound
| 445.559 | 4.8855 | 70 | 0.25 |
CO[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1N.Cl
| -3.955147 |
CHEMBL545220
|
Solubility at pH 7.2
| 423.882 | 1.1245 | 123.57 | 0.294118 |
CCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Br)[C@@H]1O)Oc1ccccc1
| -3.284833 |
CHEMBL4640294
|
Aqueous solubility of compound in pH 7.4 phosphate buffer
| 594.327 | 1.9906 | 158.18 | 0.47619 |
O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
| -4.008331 |
CHEMBL111918
|
Solubility (phosphate buffered saline)
| 501.923 | 2.9308 | 108.85 | 0.375 |
Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCOCC3)cc2)n1
| -4.094821 |
CHEMBL4476773
|
Solubility of the compound in deionized water at pH 7
| 415.497 | 4.33322 | 83.3 | 0.291667 |
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OC3CCOC3)CC2)nc1
| -3.744727 |
CHEMBL3220235
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 410.434 | 1.36978 | 113.7 | 0.45 |
COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3)n1)CN(C)CC2
| -4.017729 |
CHEMBL4878650
|
Solubility of compound at pH 7
| 429.446 | 4.9791 | 62.31 | 0.272727 |
Cc1cc(Oc2ccc(CC(=O)N3CCN(C)C(=O)C3)cc2)ccc1C#N
| -3 |
CHEMBL4633160
|
Solubility in PH 7.4 buffer by 1D 1H qNMR analysis
| 363.417 | 2.5021 | 73.64 | 0.285714 |
CN(C(=O)c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
| -3.552842 |
CHEMBL4877072
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 418.432 | 3.087 | 84.65 | 0.181818 |
Cc1nc(C)c(/C=C/C(=O)N2CCC=C(Cl)C2=O)nc1C
| -3.612533 |
CHEMBL4062698
|
Solubility of compound in phosphate buffer at pH 7.4 after 8 hrs by HPLC analysis
| 305.765 | 2.29666 | 63.16 | 0.333333 |
O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
| -6.052431 |
CHEMBL3400948
|
Solubility of the compound at pH 7.4 after 16 to 18 hrs by UV spectrophotometry
| 451.327 | 3.4872 | 91.57 | 0.411765 |
CCn1c(C(=O)N[C@H](CO)C(C)C)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
| -4.300055 |
CHEMBL4282706
|
Solubility of the compound in water at pH 7.4 by HPLC method
| 554.753 | 5.47942 | 97.63 | 0.451613 |
COc1cc2c(cc1Nc1ncc(C(N)=O)c(NC3CCCC3)n1)CN(C)CC2
| -5.154902 |
CHEMBL4871382
|
Solubility of compound at pH 7
| 396.495 | 2.6701 | 105.4 | 0.47619 |
O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c1F
| -4.30103 |
CHEMBL4287575
|
Aqueous solubility of the compound in phosphate-buffered saline at pH 7.2 after 1 to 24 hrs
| 373.355 | 5.2503 | 53.09 | 0 |
O=C(NCc1ccc(NC(=O)C(=O)NOC2CCCCO2)cc1)NC12CC3CC(CC(C3)C1)C2
| -4.107905 |
CHEMBL3103822
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 by light scattering method
| 470.57 | 2.9675 | 117.79 | 0.64 |
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -4.619789 |
CHEMBL2086684
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 410.478 | 2.76788 | 104.47 | 0.47619 |
O=C1O[C@H](COc2ccccc2F)CN1c1ccccc1
| -3.355561 |
CHEMBL3126258
|
Aqueous solubility of the compound by HPLC analysis
| 287.29 | 3.2299 | 38.77 | 0.1875 |
CCCCCCCCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[Na+]
| -5.640833 |
CHEMBL5195691
|
Solubility of the compound in saline measured after 48 hrs by HPLC analysis
| 367.377 | -0.5418 | 80.59 | 0.473684 |
Cc1ccsc1Cn1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
| -4.29391 |
CHEMBL226906
|
Aqueous solubility of the compound
| 373.821 | 2.60292 | 87.72 | 0.117647 |
COc1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
| -6.337238 |
CHEMBL576183
|
Solubility in aqueous buffer at pH 6.8
| 304.345 | 5.67682 | 35.51 | 0.1 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)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
| -2.769247 |
CHEMBL374478
|
Solubility in water at pH 7 and 25 degC by UV-vis spectrophotometry
| 822.953 | 4.33542 | 220.15 | 0.534884 |
CN/C(=N/CC1CCOC1)N[N+](=O)[O-]
| -0.571011 |
CHEMBL2228155
|
Aqueous solubility of the compound
| 202.214 | -0.6204 | 88.79 | 0.857143 |
Cn1c(-c2ccccc2)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
| -5.282626 |
CHEMBL1090130
|
Aqueous solubility at pH 7.4
| 383.403 | 4.8727 | 71.69 | 0.041667 |
CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C)cc23)C1=O
| -6.443697 |
CHEMBL3958547
|
Solubility of the compound in phosphate buffered saline kept in shaker for 1 hr
| 356.432 | 3.37022 | 75.19 | 0.125 |
CCCCC1OC(=O)c2ccccc21
| -3.267606 |
CHEMBL248594
|
Aqueous solubility of the compound in methanol after 5 hrs by UV-spectrophotometric analysis
| 190.242 | 3.0883 | 26.3 | 0.416667 |
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CCC4)ncnc32)[C@H](O)[C@@H]1O
| -3.997525 |
CHEMBL370654
|
Solubility in water at pH 7.4
| 437.5 | 1.818 | 121.53 | 0.434783 |
CC(=O)Nc1ccc(Sc2nccc(Nc3cc(C)[nH]n3)n2)cc1
| -4.392126 |
CHEMBL549469
|
Aqueous solubility at pH 7.4
| 340.412 | 3.36132 | 95.59 | 0.125 |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NC1CC1
| -5.380171 |
CHEMBL3808472
|
Aqueous solubility in pH 7.4 phosphate buffer at 10 mg/ml after 4 hrs by by UV-HPLC method
| 465.557 | 5.6416 | 123.96 | 0.25 |
O=C(O)CCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
| -3.922451 |
CHEMBL3263236
|
Aqueous solubility of the compound
| 376.412 | 3.6867 | 95.5 | 0.136364 |
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
| 0.116471 |
CHEMBL571
|
Solubility of the compound in TPAB-P solvent at 37 degC measured after 24 hrs by HPLC analysis
| 254.285 | 3.1057 | 54.37 | 0.125 |
Cc1ccc(-c2cc(CNC(=O)NC34CC5CC(C)(CC(C)(C5)C3)C4)no2)cc1
| -3.90309 |
CHEMBL3633679
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 393.531 | 5.19822 | 67.16 | 0.583333 |
COc1ccccc1CNc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O
| -3.58838 |
CHEMBL4791615
|
Aqueous solubility of the compound at pH 7.4
| 404.47 | 3.05382 | 85.25 | 0.26087 |
Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cccnc12
| -3.69897 |
CHEMBL4552799
|
Solubility of the compound at pH 7
| 391.447 | 3.01112 | 85.31 | 0.388889 |
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
| -3.40447 |
CHEMBL507361
|
Aqueous solubility in phosphate buffer at pH 6.5
| 482.196 | 2.4667 | 90.82 | 0.1875 |
O=C(NCCO)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
| -4.401177 |
CHEMBL3753754
|
Solubility in water
| 395.436 | 3.1802 | 95.86 | 0.142857 |
COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
| -3.713571 |
CHEMBL4080797
|
Aqueous solubility of compound at pH 6.5
| 408.506 | 2.8217 | 120.56 | 0.409091 |
CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(S(=O)(=O)CCCN)cc4)n3n2)c1
| -3.744727 |
CHEMBL3355631
|
Aqueous solubility of the compound at pH 6.5
| 470.576 | 2.5893 | 124.49 | 0.181818 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
| -4.241833 |
CHEMBL4750425
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 401.385 | 2.7342 | 79.9 | 0.555556 |
CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(C(F)(F)F)N1
| -2.200991 |
CHEMBL370409
|
Aqueous solubility of the compound
| 555.98 | 6.9672 | 75.63 | 0.2 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2nccn2c1
| -3.739775 |
CHEMBL4640285
|
Solubility of the compound in water
| 406.45 | 2.3215 | 122 | 0.35 |
COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NCc4ccc(C)nc4C)cccc23)n1
| -7 |
CHEMBL4446962
|
Solubility of compound at pH 7.4
| 468.565 | 5.04296 | 105.57 | 0.230769 |
O=C(/C=C/c1cccc(/C=C/C(=O)c2ccccc2)n1)NO
| -4.79588 |
CHEMBL569715
|
Solubility at pH 7.4
| 294.31 | 2.4963 | 79.29 | 0 |
CCN(CC)CCCOc1cccc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)c1
| -4.05163 |
CHEMBL378825
|
Aqueous solubility at pH 7.4
| 495.545 | 6.6152 | 45.14 | 0.285714 |
Clc1ccc2c(NCCNc3ccnc(Cl)n3)ccnc2c1
| -5.679854 |
CHEMBL3116038
|
Solubility of the compound in octanol at pH 7.4 by HPLC analysis
| 334.21 | 3.8556 | 62.73 | 0.133333 |
COc1cc(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc(OC)c1OC
| -4.988542 |
CHEMBL3594001
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 48 hrs by spectrophotometric analysis
| 360.366 | 2.9176 | 91.14 | 0.277778 |
O=S(=O)(Cc1cc(Cl)cc(Cl)c1)NCC(c1ccccc1)N1CCCCCC1
| -6 |
CHEMBL1209430
|
Solubility of the compound at pH 7.4
| 441.424 | 5.0301 | 49.41 | 0.428571 |
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)Nc1cnc(N)c(Cl)c1
| -4.920819 |
CHEMBL475799
|
Solubility at pH 7.4
| 447.926 | 4.9314 | 120.9 | 0.166667 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc(C(F)(F)F)cn1
| -4.839558 |
CHEMBL4633124
|
Solubility of the compound in water
| 435.41 | 3.0876 | 117.59 | 0.421053 |
CCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
| -8.119268 |
CHEMBL299757
|
Aqueous solubility
| 394.811 | 3.7874 | 89.7 | 0.117647 |
O=C(/C=C/c1cc(O)c(O)c(O)c1)CC(=O)/C=C/c1ccccc1O
| -4.327902 |
CHEMBL3358366
|
Aqueous solubility of the compound after 12 hrs by shake-flask method
| 340.331 | 2.7639 | 115.06 | 0.052632 |
CCCCOc1c(OC)cc(/C=N/n2cnnc2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4
| -3.59441 |
CHEMBL4290054
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 1 mg after 3 hrs by UV absorption analysis
| 475.549 | 3.732 | 83.23 | 0.423077 |
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(N[C@H]3CCOC3)nc2s1
| -3.140261 |
CHEMBL3259858
|
Aqueous solubility of the compound at pH 7.4
| 458.544 | 2.5086 | 119.4 | 0.428571 |
O=C1N(Cc2ccccn2)c2ccccc2C12COc1cc(F)c(F)cc12
| -4.447577 |
CHEMBL2296328
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 364.351 | 3.5851 | 42.43 | 0.142857 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
| -4.674572 |
CHEMBL1822067
|
Solubility of the compound at pH 7.4
| 425.417 | 2.6487 | 126.07 | 0.235294 |
C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
| -5.39794 |
CHEMBL5188975
|
Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis
| 532.626 | 4.52142 | 116.76 | 0.37037 |
CCn1c(NC(C)C)nc2c(-c3cncnc3)csc2c1=O
| -4.243592 |
CHEMBL3403362
|
Solubility of the compound in phosphate buffer at pH 6.8
| 315.402 | 2.7552 | 72.7 | 0.333333 |
COCCNC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1
| -4.777544 |
CHEMBL3896870
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 90 mins by shake flask method
| 425.481 | 3.5306 | 97.25 | 0.208333 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccc(Cl)cc4)cn3n2)c1)N1CCC(F)(F)C1
| -5.844664 |
CHEMBL4580042
|
Solubility of the compound in pH 7.4 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 472.858 | 5.1237 | 75.42 | 0.181818 |
COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CN)c2)ncc1F
| -4.326262 |
CHEMBL5075605
|
Aqueous solubility of the compound at pH 6.5 for 24 hrs by HPLC-MS/MS
| 360.339 | 3.7718 | 73.06 | 0.111111 |
Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
| -4.537602 |
CHEMBL5081944
|
Solubility of the compound in HEPES buffer incubated for 20 hrs by quantitative - 1H-NMR analysis
| 485.979 | 5.21678 | 108.52 | 0.269231 |
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1
| -3.647817 |
CHEMBL4528928
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis
| 405.502 | 4.05484 | 92.67 | 0.391304 |
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3C2=O)C(=O)N1
| -4.148742 |
CHEMBL5078971
|
Aqueous solubility of the compound incubated for 18 hrs at pH 7.4 by UV spectrum based analysis
| 413.411 | 0.8886 | 129.72 | 0.157895 |
CCC1Cc2cc(OCC(F)F)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
| -4.499869 |
CHEMBL4294714
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 379.359 | 3.3732 | 77.76 | 0.368421 |
C[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
| -3.747389 |
CHEMBL4642843
|
Solubility of the compound in buffer at pH 6.5
| 419.228 | 2.9196 | 118.69 | 0.117647 |
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
| -3.610834 |
CHEMBL1068
|
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
| 252.273 | 2.6422 | 63.4 | 0.066667 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)F)cn3)cc1)C2
| -5.159148 |
CHEMBL1632255
|
Solubility of the compound in water at pH 7.0 by HPLC
| 418.356 | 3.4325 | 101.54 | 0.263158 |
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)(F)F)cc13
| -4.221849 |
CHEMBL5078388
|
Aqueous solubility of compound in universal buffer at pH 3 at 100 uM incubated for 1.5 hrs under shaking condition by LC-MS/MS analysis
| 325.374 | 4.2734 | 12.47 | 0.666667 |
Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
| -1.706236 |
CHEMBL3544912
|
Aqueous solubility of the compound in FeSSIF
| 350.821 | 3.1049 | 64.35 | 0.277778 |
Cc1ccc(N(C)C(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl
| -3.950782 |
CHEMBL576138
|
Aqueous solubility of the compound
| 375.255 | 5.54184 | 46.34 | 0.157895 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(C[C@H](N)C(=O)O)cc3)cc21
| -3.484436 |
CHEMBL330219
|
Aqueous solubility was measured at a pH 4
| 579.682 | 5.0136 | 123.45 | 0.1875 |
O=C(Nc1ccccc1)c1cnc2ccccc2c1
| -4.69598 |
CHEMBL4759722
|
Solubility of compound in water
| 248.285 | 3.4871 | 41.99 | 0 |
Cc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)o1
| -4.136528 |
CHEMBL209864
|
Aqueous solubility of the compound
| 465.594 | 3.31042 | 91.65 | 0.518519 |
O=C(Nc1ccc2cc(C(=O)Nc3nccs3)ccc2c1)c1ccc(Cl)c(Cl)c1
| -4.663472 |
CHEMBL4445812
|
Solubility of the compound in water
| 442.327 | 6.1077 | 71.09 | 0 |
FC(F)(F)c1ccc(Nc2nc(CCCN3CCOCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
| -5.448343 |
CHEMBL456570
|
Aqueous solubility of compound in at pH 7.4 by high throughput assay
| 561.53 | 6.7378 | 63.17 | 0.321429 |
O=c1ncn(Cc2ccc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
| -5.003356 |
CHEMBL2403340
|
Aqueous solubility of the compound in amorphous form at pH 6.8 after 24 hrs by shake flask method
| 433.336 | 4.9291 | 57.01 | 0.095238 |
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1
| -6.376751 |
CHEMBL4176822
|
Solubility in aqueous buffer at pH 7.4
| 492.622 | 5.3639 | 85.36 | 0.153846 |
CCN(CC)CCOc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1
| -4.64741 |
CHEMBL3634653
|
Solubility of compound in water at 0.1 to 10 ug/ml by UV spectrophotometry
| 385.416 | 3.2974 | 103.37 | 0.285714 |
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)N(C)C4CC4)ncnc32)[C@H](O)[C@@H]1O
| -3.619789 |
CHEMBL372155
|
Solubility in water at pH 7.4
| 437.5 | 1.7701 | 112.74 | 0.434783 |
COc1ccc2c(=O)c3c([nH]c2c1)CCC(F)(F)C3
| -4.853872 |
CHEMBL1802936
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 265.259 | 2.6607 | 42.09 | 0.357143 |
Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)cc3)ccnc2[nH]1
| -5.69897 |
CHEMBL4129941
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 408.505 | 4.9092 | 64.94 | 0.230769 |
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC1CCSS1
| -4.079799 |
CHEMBL208601
|
Solubility in water
| 468.666 | 4.132 | 75.71 | 0.571429 |
CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
| -4.133688 |
CHEMBL373882
|
Solubility in phosphate buffer at pH 7.0
| 598.605 | 5.5657 | 108.4 | 0.275862 |
CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)c(C)c1
| -2.325614 |
CHEMBL584764
|
Aqueous solubility in 0.1% TFA after 30 mins by RP-HPLC analysis
| 632.827 | 4.11726 | 120 | 0.4 |
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
| -4.30103 |
CHEMBL126
|
Solubility of compound at pH 4.5 by HPLC analysis
| 337.351 | 1.1236 | 71.11 | 0.5 |
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
| -4.425969 |
CHEMBL368810
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 2 hrs by turbidimetric method
| 398.455 | 5.5283 | 93.06 | 0.391304 |
CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
| -4.573247 |
CHEMBL460480
|
Solubility at pH 7.4
| 486.62 | 3.7195 | 90.02 | 0.392857 |
O=C(CN1CCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2ccc(F)cc2)CC1
| -4.244125 |
CHEMBL1949944
|
Aqueous solubility of the compound at pH 7
| 471.576 | 3.6885 | 43.86 | 0.310345 |
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](N)COC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=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
| -2.403923 |
CHEMBL569200
|
Solubility in water by HPLC
| 4,384.998 | -14.65443 | 1,763.66 | 0.585859 |
Cl.N=C(N)N1Cc2cccc3c(Cl)ccc(c23)C1
| -2.052577 |
CHEMBL544657
|
Aqueous solubility at room temperature
| 282.174 | 3.12407 | 53.11 | 0.153846 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -4.956638 |
CHEMBL349813
|
Solubility (buffer pH 7.4)
| 714.933 | 5.8437 | 145.78 | 0.410256 |
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC
| -5.221849 |
CHEMBL482000
|
Equilibrium solubility at pH 7.4 in phosphate buffer
| 375.787 | 3.887 | 86.47 | 0.111111 |
c1ccc(C2CCCN2c2ccnc3[nH]ccc23)cc1
| -3.60206 |
CHEMBL4061204
|
Solubility of the compound in buffer
| 263.344 | 3.9044 | 31.92 | 0.235294 |
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
| -4.662958 |
CHEMBL527
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake-flask method
| 331.353 | 1.581 | 99.6 | 0.066667 |
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