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
|
|---|---|---|---|---|---|---|---|
Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
| -4.167491 |
CHEMBL1770298
|
Solubility of the compound in 0.1 M phosphate buffer
| 394.496 | 4.48876 | 78.43 | 0.181818 |
CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2o1
| -4.191908 |
CHEMBL4247249
|
Aqueous solubility of compound
| 466.691 | 8.5361 | 55.13 | 0.5 |
CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
| -1.011014 |
CHEMBL417975
|
Solubility in pH 5.2 buffer
| 338.476 | 0.8596 | 106.33 | 0.636364 |
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
| -4.070581 |
CHEMBL4078531
|
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 |
CC1=CC(=O)c2ccccc2C1=O
| -4.210684 |
CHEMBL590
|
Solubility in water was determined
| 172.183 | 2.0119 | 34.14 | 0.090909 |
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)cc1
| -1.588799 |
CHEMBL104000
|
Solubility (buffer pH 7.4)
| 279.339 | -0.5099 | 114.53 | 0.333333 |
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
| -4.275724 |
CHEMBL3421965
|
Aqueous solubility of the compound at pH 7.4
| 457.538 | 3.451 | 88.41 | 0.28 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O
| -2.431813 |
CHEMBL223118
|
Solubility in water
| 486.503 | -2.0674 | 228.38 | 0.421053 |
O=c1cc(-c2ccc(C(F)(F)F)cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
| -4.69897 |
CHEMBL5093553
|
Solubility in water
| 495.888 | 6.3252 | 70.39 | 0.076923 |
O=C1CCOc2cc(OCc3ccccc3)ccc21
| -5.154902 |
CHEMBL1348198
|
Equilibrium solubility of the compound at pH 7.4
| 254.285 | 3.2308 | 35.53 | 0.1875 |
Clc1cccc(-c2ccnc3[nH]ncc23)c1
| -4 |
CHEMBL4104536
|
Solubility of the compound in buffer
| 229.67 | 3.2783 | 41.57 | 0 |
COc1ccc(N2CCN(c3nc4c(c(=O)[nH]3)CC(F)(F)CC4)CC2)cc1
| -5.534265 |
CHEMBL4461036
|
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
| 376.407 | 2.2291 | 61.46 | 0.473684 |
N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
| -3.178486 |
CHEMBL4852381
|
Solubility of compound in aqueous buffer at pH 6.8 by HPLC analysis
| 392.778 | 2.1219 | 129.04 | 0.1875 |
CS(=O)(=O)O.c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
| -2.860891 |
CHEMBL4129605
|
Solubility in pH 5 FeSSIF after 4 hrs by HPLC analysis
| 551.702 | 4.4391 | 103.76 | 0.785714 |
O=c1ncn(Cc2ccc(F)cc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
| -5.840259 |
CHEMBL2403331
|
Aqueous solubility of the compound in amorphous form at pH 6.8 after 24 hrs by shake flask method
| 415.346 | 4.79 | 57.01 | 0.095238 |
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C\1C
| -5.981474 |
CHEMBL4079877
|
Solubility of the compound in water
| 958.24 | 6.1972 | 204.66 | 0.754717 |
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2Cl)cc1.Cl
| -6.600275 |
CHEMBL2041464
|
Solubility of the compound in water
| 398.359 | 4.7683 | 67.15 | 0.222222 |
COc1ccccc1/C=C/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1
| -4.136196 |
CHEMBL3233220
|
Aqueous solubility of the compound in water at 1 mg exposed to ultrasound for 1 hr measured after 30 mins by UV-spectrophotometric method
| 354.402 | 4.1733 | 53.99 | 0.190476 |
CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
| -7.159065 |
CHEMBL2347710
|
Aqueous solubility of the compound at pH 6.7
| 327.409 | 4.1133 | 63.25 | 0.176471 |
O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)cn1
| -5.755973 |
CHEMBL3103655
|
Aqueous solubility of the compound
| 336.376 | 1.3372 | 83.12 | 0.058824 |
O=C(c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl)N1CCC(O)CC1
| -4.874767 |
CHEMBL1669522
|
Aqueous solubility of the compound at pH 7.4
| 374.746 | 3.6107 | 66.57 | 0.375 |
NCCSNC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
| -3.268762 |
CHEMBL4649474
|
Aqueous solubility of compound at pH 6.5
| 596.028 | 4.1542 | 131.42 | 0.318182 |
CCCCNCc1cc(-c2ccccc2F)n2c1cnc1cc(Cl)ccc12
| -4.281769 |
CHEMBL4126758
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 381.882 | 5.8367 | 29.33 | 0.227273 |
CN(C)c1ccc(/C=C2/SC(Nc3ccc(Oc4ccccc4)cc3)=NC2=O)cc1
| -7.61859 |
CHEMBL3402002
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 415.518 | 5.6273 | 53.93 | 0.083333 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(C(F)(F)F)cc3)ccc12
| -4.49485 |
CHEMBL1834841
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 483.509 | 6.6601 | 46.18 | 0.222222 |
Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O
| -3.604767 |
CHEMBL4069597
|
Saturated solubility of compound in buffer at pH 3.5
| 402.501 | 2.36642 | 106.25 | 0.166667 |
COC(=O)c1cc(S(N)(=O)=O)ccc1SCCCO
| -2.370893 |
CHEMBL319437
|
Solubility (buffer pH 7.4)
| 305.377 | 0.5951 | 106.69 | 0.363636 |
C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
| -6.318759 |
CHEMBL79415
|
Solubility determined in 50 nM TRIS-hydrochloride buffer at pH 7.4
| 364.452 | 5.443 | 56.73 | 0.083333 |
CCc1c([N+](=O)[O-])cc2nc(O)c(O)nc2c1CN(C)CC(=O)O
| -2.903483 |
CHEMBL431382
|
Aqueous solubility of the compound
| 336.304 | 1.028 | 149.92 | 0.357143 |
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC2CC2)cc1Cl
| -4.829738 |
CHEMBL561286
|
Solubility at pH 7.4
| 466.994 | 5.2071 | 81.65 | 0.25 |
COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-]
| -3.844345 |
CHEMBL2401874
|
Solubility of the compound in phosphate buffer at pH 7.5 after 20 hrs by UV spectrophotometry
| 664.546 | 2.431 | 105 | 0.272727 |
COc1cnc(-n2cncn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
| -4.203667 |
CHEMBL3745999
|
Solubility of amorphous form of compound in 50 mM potassium phosphate buffer at pH 6.5 by UV-Vis HPLC analysis
| 479.5 | 2.9818 | 118.89 | 0.153846 |
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(Cl)c1
| -3.300724 |
CHEMBL1947185
|
Solubility of the compound at pH 7.4
| 317.776 | 2.74116 | 77.12 | 0.4375 |
O=C(Nc1sc2c(c1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1)CCCC2)c1cccc(CN2CCC(O)CC2)c1
| -7 |
CHEMBL5209124
|
Solubility of compound in phosphate buffer at pH 7.4
| 619.109 | 6.272 | 94.03 | 0.366667 |
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1O
| -6.244125 |
CHEMBL3672403
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 324.332 | 3.0583 | 94.83 | 0.052632 |
CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
| -3.966213 |
CHEMBL11002
|
Solubility in 0.1 M phosphate buffer at pH 7.4
| 462.576 | 1.2132 | 122.09 | 0.47619 |
CCN(C(C)=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccc(OC)cc2)CC3)C1
| -3.661544 |
CHEMBL3746126
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 486.62 | 3.5526 | 74.69 | 0.428571 |
CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2c(C)cccc2n1
| -5.317512 |
CHEMBL584735
|
Aqueous solubility at pH 7.4
| 415.472 | 4.98342 | 78.94 | 0.125 |
CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
| -1.417712 |
CHEMBL4853960
|
Solubility of the compound at pH 7.4
| 392.467 | 2.03442 | 101.72 | 0.5 |
CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n2)cc1
| -3.29243 |
CHEMBL5199757
|
Aqueous solubility of compound at pH 6.8
| 397.401 | 1.8305 | 104.37 | 0.388889 |
Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@H](C(=O)O)CC4)CC[C@H]3C)c(F)c2o1
| -3.268292 |
CHEMBL2332693
|
Solubility in Japanese pharmacopeia second fluid at pH 6.8 HPLC method
| 541.595 | 5.74002 | 104.9 | 0.482759 |
Cc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1
| -3 |
CHEMBL4537300
|
Aqueous solubility of compound incubated for 24 hrs by LC-MS/MS analysis
| 412.501 | 3.33352 | 91.75 | 0.26087 |
Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
| -4.072968 |
CHEMBL568568
|
Aqueous solubility at pH 7.4
| 508.67 | 5.46702 | 73.39 | 0.322581 |
Cc1nn(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1CC(=O)O
| -2.687367 |
CHEMBL2387691
|
Solubility of the compound at pH 7.4
| 389.455 | 3.85844 | 84.22 | 0.26087 |
CCc1cc(O)c(F)cc1-c1cc(NC(CO)CO)c2nc(N)ncc2c1
| -3.758096 |
CHEMBL5085176
|
Solubility of the compound in stimulated lung fluid at pH 6.5 measured after 4 hrs by HPLC-UV analysis
| 372.4 | 2.0512 | 124.52 | 0.263158 |
Cc1cc(C)n(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cc(=O)[nH]2)n1
| -4.69897 |
CHEMBL4740855
|
Aqueous solubility of compound at pH 7.4
| 359.411 | 1.61094 | 109.74 | 0.1875 |
Nc1c2c(nc3ccccc13)CCCC2
| -2.960795 |
CHEMBL95
|
Solubility of the compound in water
| 198.269 | 2.6958 | 38.91 | 0.307692 |
Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
| -5.154902 |
CHEMBL2057336
|
Aqueous solubility of the compound at pH 7.4
| 411.465 | 4.26052 | 103.02 | 0.083333 |
COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2
| -6.30103 |
CHEMBL4852930
|
Aqueous solubility of the compound
| 351.49 | 5.5139 | 38.33 | 0.434783 |
Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C
| -3.801343 |
CHEMBL5178594
|
Aqueous solubility of the compound at pH 7.4
| 393.491 | 1.96492 | 66.39 | 0.454545 |
COc1ccccc1NC(=O)c1cc2n(n1)CCCN(C(=O)c1occc1C)C2
| -3.962503 |
CHEMBL4082506
|
Aqueous solubility of the compound in citrate buffer at pH 5 after 90 mins by laser nephelometric method
| 394.431 | 3.09152 | 89.6 | 0.285714 |
CN1CCC(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
| -4.958607 |
CHEMBL566388
|
Aqueous solubility in 0.01M phosphate buffered saline at pH 7.4 by turbidimetric solubility assay
| 570.546 | 5.2256 | 77.37 | 0.285714 |
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
| -2.585878 |
CHEMBL2386075
|
Solubility of the compound in aqueous buffer at pH 7
| 358.394 | 3.125 | 62.54 | 0.222222 |
CNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
| -4.142668 |
CHEMBL2071273
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by chemiluminescent nitrogen detection
| 416.873 | 0.904 | 139.85 | 0.388889 |
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
| -3.430626 |
CHEMBL3400933
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 700.878 | 0.8824 | 206.27 | 0.666667 |
CCCCCCOc1ccc(C(=O)C(CN(C)C)C(C)C)cc1
| -3.838632 |
CHEMBL550765
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 319.489 | 4.6622 | 29.54 | 0.65 |
O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1
| -5.909358 |
CHEMBL4756077
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 373.35 | 3.367 | 61.44 | 0.529412 |
CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
| -6.113509 |
CHEMBL2030451
|
Aqueous solubility of the compound at pH 7.4
| 485.541 | 3.3079 | 113.52 | 0.26087 |
O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -5.304101 |
CHEMBL4864408
|
Aqueous solubility of compound at pH 7.4
| 489.449 | 7.0381 | 83.56 | 0.071429 |
Br.CCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
| -5.738315 |
CHEMBL5083708
|
Water solubility of compound at pH 7 at 0.1 to 10 mg by HPLC-UV analysis
| 547.413 | 5.93596 | 125.11 | 0.153846 |
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
| -4.834569 |
CHEMBL572878
|
Aqueous solubility at pH 7.4
| 464.599 | 3.50322 | 102.07 | 0.391304 |
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
| -6.960671 |
CHEMBL168
|
Aqueous solubility of the compound by HPLC method
| 456.711 | 7.2336 | 57.53 | 0.9 |
CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
| -3.982762 |
CHEMBL3684728
|
Aqueous equilibrium solubility in citric acid/disodium phosphate buffer at pH 6.8 at 1 uM after 24 hrs by HPLC method
| 432.488 | 2.6082 | 141.66 | 0.363636 |
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2=O
| -4.982967 |
CHEMBL5069433
|
Solubility of the compound at pH 7.4
| 511.5 | 4.99952 | 89.55 | 0.296296 |
Cc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
| -3.221849 |
CHEMBL2169908
|
Aqueous solubility of the compound in at pH 7.4
| 449.555 | 3.1521 | 102.47 | 0.6 |
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
| -4.627088 |
CHEMBL252556
|
Solubility of the compound in water
| 338.444 | 3.4623 | 72.83 | 0.684211 |
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
| -3.705416 |
CHEMBL395990
|
Aqueous solubility of the compound in water after 2 days by HPLC analysis
| 578.523 | -1.0983 | 228.97 | 0.444444 |
N#Cc1ccccc1/C=C/C=C/C(=O)N1CCN(c2ccccn2)CC1
| -2.139146 |
CHEMBL561338
|
Solubility in water
| 344.418 | 2.87148 | 60.23 | 0.190476 |
O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(COC4)C3)cc2Cl)C1
| -4.119186 |
CHEMBL4524516
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 466.925 | 3.1256 | 80.93 | 0.375 |
N#Cc1ccc(Cn2c(NC3CCN(CCc4ccc(C(=O)NCCO)cc4)CC3)nc3ccccc32)cc1
| -4.30103 |
CHEMBL4869345
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 522.653 | 3.79738 | 106.21 | 0.322581 |
CC1CCN(S(=O)(=O)c2cccc(-c3ccccc3)n2)CC1
| -5.199242 |
CHEMBL3339163
|
Aqueous solubility of the compound
| 316.426 | 3.1692 | 50.27 | 0.352941 |
CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccc(C)cc2)cc1
| -5.413163 |
CHEMBL3298336
|
Solubility of the compound in phosphate buffer at pH 7.4
| 403.913 | 5.45552 | 46.4 | 0.166667 |
COc1ccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)nc1
| -4.153692 |
CHEMBL352254
|
Solubility (buffer pH 4)
| 683.806 | 4.7522 | 161 | 0.342105 |
N[C@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -3.024328 |
CHEMBL388304
|
Solubility in 0.02 M phosphate buffer at pH 7.4
| 486.503 | -2.0674 | 228.38 | 0.421053 |
O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1
| -4.140095 |
CHEMBL2147100
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectrometry
| 357.322 | 2.4167 | 107.41 | 0.294118 |
Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
| -3.421109 |
CHEMBL1915264
|
Solubility of the compound in water after 1 hr
| 450.926 | 4.28342 | 72.53 | 0.25 |
Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3)C2=O)cn1
| -4.154902 |
CHEMBL3932026
|
Solubility of the compound in pH 7.1 buffer measured after 24 hrs
| 365.393 | 2.50504 | 84.47 | 0.263158 |
CCc1[nH]c(O)nc1C(=O)c1ccc(-n2ccnc2C)cc1
| -4.356547 |
CHEMBL428866
|
Solubility was measured in pH 7.4 phosphate buffer
| 296.33 | 2.40282 | 83.8 | 0.1875 |
O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1
| -4.848215 |
CHEMBL209498
|
Aqueous solubility at pH 7.4
| 493.529 | 6.3692 | 45.14 | 0.285714 |
COc1ccc(CNC(=O)c2ccc(OC)c(OC3CCCC3)c2)c(C(F)(F)F)c1
| -4.425969 |
CHEMBL4097831
|
Solubility in sodium phosphate buffer at pH 7.4
| 423.431 | 4.974 | 56.79 | 0.409091 |
CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1
| -3.823909 |
CHEMBL3797750
|
Solubility in pH 7.4 phosphate buffer using solid compound
| 485.487 | 3.0086 | 75.46 | 0.36 |
O=C(NNc1nccc(C(F)(F)F)n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -5.335693 |
CHEMBL14921
|
Solubility at pH 7.4
| 433.234 | 4.6816 | 78.94 | 0.214286 |
Cl.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
| -4.74116 |
CHEMBL542832
|
Solubility in aqueous media Ringer's buffer,pH7.4
| 440.809 | 2.4604 | 101.45 | 0.210526 |
CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
| -5.69897 |
CHEMBL2164111
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr
| 604.806 | 5.0813 | 125.03 | 0.4 |
COC(=O)C1=C(CN2CCCCC2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
| -3.181735 |
CHEMBL4442493
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 428.533 | 3.4604 | 66.82 | 0.409091 |
COc1cc(/C=C\c2ccc3c(c2)c(C(=O)O)cn3C)cc(OC)c1OC
| -3.66205 |
CHEMBL4289840
|
Aqueous solubility of the compound at pH 7 at 2 mg after 72 hrs by UV-based shake-flask method
| 367.401 | 4.0727 | 69.92 | 0.190476 |
Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1
| -4.724506 |
CHEMBL2180444
|
Solubility in artificial interstitial fluid at pH 5 by HPLC analysis
| 429.528 | 3.83902 | 80.47 | 0.416667 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(C(F)(F)F)cccc23)CC1
| -2.808392 |
CHEMBL4213841
|
Aqueous solubility of the compound
| 572.509 | 6.9293 | 65.54 | 0.206897 |
Cc1c(CN2CC[Si](C)(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -4.465466 |
CHEMBL3920240
|
Solubility of the compound at pH 4.5 by HPLC method
| 478.927 | 7.33192 | 21.06 | 0.347826 |
CNCC(=O)Oc1c(C)cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc1C.Cl.[Br-]
| -1.190678 |
CHEMBL555232
|
Solubility of the prodrug in water was determined
| 760.105 | 2.35122 | 116.94 | 0.264706 |
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1
| -5.578974 |
CHEMBL364123
|
Aqueous solubility in distilled water at 2 mg after 24 hrs
| 341.363 | 3.4333 | 69.78 | 0.210526 |
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)nc1)CC2
| -5.522879 |
CHEMBL3093281
|
Aqueous solubility of the compound
| 578.698 | 5.1527 | 107.53 | 0.28125 |
O=C(NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
| -5.30103 |
CHEMBL3263303
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 328.5 | 4.2232 | 41.13 | 0.952381 |
Cc1ccc(N2CCN(C(=O)Nc3ncc(Cl)s3)CC2=O)cc1Cl
| -5.79588 |
CHEMBL4795096
|
Aqueous solubility of compound at pH 6.5 by nephelometry
| 385.276 | 3.63902 | 65.54 | 0.266667 |
CNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
| -3.972802 |
CHEMBL399368
|
Aqueous solubility in sodium phosphate buffer at pH 6.5
| 394.504 | 2.57692 | 97.34 | 0.25 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
| -3.584073 |
CHEMBL154
|
Solubility of the compound in water at 37 degC measured after 24 hrs by HPLC analysis
| 230.263 | 3.0365 | 46.53 | 0.214286 |
CCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
| -4.548289 |
CHEMBL1780036
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 353.418 | 3.5781 | 59 | 0.380952 |
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
| -5.987163 |
CHEMBL1112
|
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
| 448.394 | 4.8593 | 44.81 | 0.434783 |
Oc1c2c(nn1-c1ccccn1)CCc1cc(-c3ccccc3)ccc1-2
| -4.627619 |
CHEMBL1933792
|
Solubility of compound in phosphate buffered saline at pH 7.4
| 339.398 | 4.4055 | 50.94 | 0.090909 |
O=C1c2cnccc2CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
| -4.19382 |
CHEMBL4869186
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 417.404 | 2.3658 | 97.54 | 0.190476 |
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