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
|
|---|---|---|---|---|---|---|---|
O=C1N(CCCC(F)(F)F)c2ccccc2C1(O)c1ccc2c(c1)OCO2
| -4.624779 |
CHEMBL1779942
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 379.334 | 3.3403 | 59 | 0.315789 |
CSc1ccc(OCc2nc(Cl)c(Br)n2C)cc1
| -4.603801 |
CHEMBL1668888
|
Aqueous solubility of the compound at pH 7.5 at 25 degC
| 347.665 | 4.1369 | 27.05 | 0.25 |
CN(C)c1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
| -5.69897 |
CHEMBL4126756
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 424.548 | 5.7194 | 75.01 | 0.259259 |
CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nnn[nH]1
| -3.97603 |
CHEMBL4463477
|
Aqueous solubility of the compound in pH 7.4 potassium phosphate buffer at 2 mg after 1 to 24 hrs by RP-HPLC method
| 378.521 | 2.4517 | 112.66 | 0.736842 |
Nc1n[nH]c2cc(-c3ccccc3)[nH]c(=O)c12
| -3.974356 |
CHEMBL1813605
|
Aqueous solubility of the compound by HPLC analysis
| 226.239 | 1.5004 | 87.56 | 0 |
O=c1c2c([nH]c3c(F)cccc13)CCCC2
| -3.962574 |
CHEMBL1802699
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 217.243 | 2.546 | 32.86 | 0.307692 |
CNc1nc(NCCCN(C)C)c2sc(-c3cncnc3)cc2n1
| -3.248074 |
CHEMBL3120292
|
Solubility of the compound in phosphate buffer at pH 6.5 by HPLC-DAD-MS analysis
| 343.46 | 2.5536 | 78.86 | 0.375 |
CS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1
| -4.744727 |
CHEMBL3947741
|
Solubility of the compound in phosphate buffer by high throughput method
| 451.426 | 3.3099 | 89.46 | 0.25 |
O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -6.543579 |
CHEMBL4864408
|
Aqueous solubility of compound at pH 4.0
| 489.449 | 7.0381 | 83.56 | 0.071429 |
CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
| -5.319355 |
CHEMBL4637350
|
Solubility of the compound in water
| 625.858 | 5.22024 | 80.91 | 0.526316 |
CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C(C)C)C3)c(CC)c2n1
| -3.411552 |
CHEMBL208583
|
Solubility at pH 7.3
| 438.532 | 3.4128 | 106.26 | 0.521739 |
O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
| -4.619789 |
CHEMBL4126272
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 406.441 | 6.3874 | 75.21 | 0 |
CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1.Cl
| -2.950346 |
CHEMBL463421
|
Solubility in water
| 508.418 | 3.9384 | 79.37 | 0.428571 |
C[C@]12CC[C@H](NS(N)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
| -4.522879 |
CHEMBL2057300
|
Aqueous solubility of the compound in phosphate buffer by turbidimetric method
| 368.543 | 2.7599 | 89.26 | 0.947368 |
CC(C)(CNC(=O)C(C)(O)C(F)(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
| -4.283997 |
CHEMBL1289419
|
Aqueous solubility of compound by chemiluminescent nitrogen detection analysis
| 501.502 | 3.2369 | 99.07 | 0.363636 |
Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
| -1.510916 |
CHEMBL569475
|
Solubility in sodium acetate buffer at pH 4
| 518.843 | 5.6216 | 71.42 | 0.304348 |
Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(OC(=O)CN(C)C)CC4)cc23)ccc1F.O=C(O)/C=C\C(=O)O
| -1.911428 |
CHEMBL4638905
|
Solubility in pH 5.8 phosphate buffer at 1 mg at 25 degC by HPLC analysis
| 646.698 | 2.92702 | 184.26 | 0.413793 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
| -3.744894 |
CHEMBL239496
|
Aqueous solubility at pH 6.5
| 483.519 | 3.8259 | 116.59 | 0.32 |
CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3cc(O)ccc3C)ncn2)cc1
| -4.054267 |
CHEMBL206873
|
Aqueous solubility of the compound
| 464.57 | 4.62312 | 102.85 | 0.32 |
CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
| -4.203048 |
CHEMBL379517
|
Aqueous solubility of the compound
| 539.467 | 5.713 | 73.83 | 0.296296 |
CC(C)(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
| -4.27814 |
CHEMBL465470
|
Aqueous solubility at pH 7.4
| 436.383 | 5.5859 | 63.25 | 0.454545 |
COc1cc(Nc2cc(-c3cccc(CC#N)c3)ccn2)ccc1N1CCN(C)CC1
| -4.026872 |
CHEMBL2312141
|
Solubility of the compound in phosphate buffer at pH 7.4
| 413.525 | 4.31868 | 64.42 | 0.28 |
COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
| -5.528013 |
CHEMBL2012791
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs
| 438.487 | 5.6166 | 121.16 | 0.115385 |
CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
| -1.867044 |
CHEMBL198997
|
Solubility at pH 7.4
| 353.415 | 4.15132 | 68.65 | 0.411765 |
N#Cc1cc(-c2nc(N)[nH]c(=O)c2C#N)ccc1OCC1CC1
| -4.346787 |
CHEMBL3127134
|
Solubility of the compound in phosphate buffer at pH 7.4
| 307.313 | 1.55126 | 128.58 | 0.25 |
CN1CCOC2(CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)C1
| -3.756962 |
CHEMBL4761713
|
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
| 399.445 | 3.2041 | 57.28 | 0.428571 |
O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc(C(F)(F)F)cc1
| -4.106447 |
CHEMBL3739661
|
Solubility of compound in water by nephelometry
| 383.326 | 3.60089 | 66.89 | 0.0625 |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCCCC2.Cl
| -2.197729 |
CHEMBL3828547
|
Aqueous solubility of compound
| 409.923 | 6.5413 | 3.24 | 0.391304 |
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC)c2s1
| -4.026872 |
CHEMBL3114215
|
Aqueous solubility in phosphate buffer at pH 7.4
| 343.412 | 2.6813 | 88.91 | 0.25 |
NS(=O)(=O)c1ccc(CCCO)cc1
| -1.031962 |
CHEMBL105573
|
Solubility (buffer pH 7.4)
| 215.274 | 0.2589 | 80.39 | 0.333333 |
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O
| -8.129641 |
CHEMBL1201179
|
Aqueous solubility of the compound at 25 degC by shake-flask method
| 943.494 | 7.79784 | 246.59 | 0.162791 |
CCCCCCOc1ccc(C(=O)CCN2CCOCC2)cc1
| -4.107905 |
CHEMBL561245
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 319.445 | 3.5507 | 38.77 | 0.631579 |
Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1
| -4.638272 |
CHEMBL3355165
|
Solubility in 1% DNSO/buffer at pH 3.5 after 24 hrs by HPLC analysis
| 446.898 | 5.12542 | 100.94 | 0.043478 |
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
| -4.395774 |
CHEMBL8597
|
Solubility of the compound in phosphate buffered saline
| 792.02 | 4.4729 | 178.36 | 0.813953 |
Cc1cc2c(cc1C)[n+](Cc1ccc3ccccc3n1)cn2Cc1ccc2ccccc2n1.[Cl-]
| -2.521325 |
CHEMBL3964335
|
Aqueous solubility of the compound
| 465 | 2.74264 | 34.59 | 0.137931 |
CCS(=O)(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
| -5.641043 |
CHEMBL386251
|
Aqueous solubility at pH 7.4 by HTsol assay
| 437.565 | 5.06 | 88.16 | 0.25 |
CCC1Cc2cc(OCCO)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
| -3.320023 |
CHEMBL4284095
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 359.378 | 2.1004 | 97.99 | 0.368421 |
Nc1ccc(F)cc1
| 2.00343 |
CHEMBL32014
|
Solubility in water
| 111.119 | 1.4079 | 26.02 | 0 |
O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1
| -3.915755 |
CHEMBL4228482
|
Aqueous solubility of the compound at pH 7
| 329.469 | 4.4279 | 54.88 | 0.5 |
CSc1nc(C(C)(C)C)nc2nc(N)c(C#N)c(N)c12
| -4.853872 |
CHEMBL3632770
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 288.38 | 2.08028 | 114.5 | 0.384615 |
CC(=O)OCCn1ccn2cc([N+](=O)[O-])nc2c1=O
| -3.841638 |
CHEMBL4476005
|
Water solubility of compound at pH 7.4 measured after 24 hrs by LC-UV analysis
| 266.213 | -0.0327 | 108.74 | 0.3 |
CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O.Cl.Cl
| -1.472281 |
CHEMBL3216846
|
Aqueous solubility of the compound
| 495.447 | 4.8022 | 84.24 | 0.24 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4872163
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,484.109 | -18.77816 | 1,856.19 | 0.626263 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12
| -3.634963 |
CHEMBL566665
|
Aqueous solubility at pH 7.4
| 474.63 | 4.48312 | 65.54 | 0.37037 |
CC(=O)O/N=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -3.744727 |
CHEMBL2069518
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 4
| 371.521 | 5.0735 | 55.73 | 0.782609 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccncc2)c1=O)C(=O)C(F)(F)F
| -3.577754 |
CHEMBL278222
|
Solubility in 0.01 M sodium phosphate buffer at pH = 7.4
| 529.519 | 3.5042 | 122.19 | 0.269231 |
CN(C)CCNC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
| -4.461725 |
CHEMBL1164281
|
Solubility in water by spectrophotometry
| 376.416 | 1.9496 | 90.54 | 0.190476 |
CC(=O)OCCCCc1ccc(S(N)(=O)=O)cc1
| -2.530421 |
CHEMBL104629
|
Solubility (buffer pH 7.4)
| 271.338 | 1.2198 | 86.46 | 0.416667 |
O=C(Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)C(c1ccccc1)c1ccccc1
| -3.724699 |
CHEMBL1288016
|
Aqueous solubility of the compound
| 488.075 | 6.5653 | 35.58 | 0.366667 |
Cc1ccc(Cn2nc(OC(C(=O)O)C(=O)O)c3ccccc32)cc1.N[C@@H](Cc1c[nH]cn1)C(=O)O
| -3.843778 |
CHEMBL1089163
|
Aqueous solubility of the compound
| 495.492 | 1.67372 | 193.65 | 0.208333 |
N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1
| -1.85786 |
CHEMBL2333148
|
Solubility of the compound in 100 % ethanol by HPLC analysis
| 288.35 | 3.46618 | 52.89 | 0.052632 |
CC(C)(C)c1ccc2c(N)c(C#N)c(N)nc2n1
| -4.847712 |
CHEMBL3634881
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 241.298 | 1.96338 | 101.61 | 0.307692 |
CCOP(=O)(OCC)C(Nc1ccc(CC(=O)Oc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccccc1C
| -1.642234 |
CHEMBL5196926
|
Aqueous solubility of the compound at pH 7.4
| 689.742 | 8.72472 | 110.78 | 0.289474 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1
| -4.637615 |
CHEMBL3260456
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 477.538 | 4.96132 | 94.84 | 0.115385 |
CCc1cc(O)c(F)cc1-c1cc(OC)c2nc(N)ncc2c1
| -4.349877 |
CHEMBL5077653
|
Solubility of the compound in stimulated lung fluid at pH 6.5 measured after 4 hrs by HPLC-UV analysis
| 313.332 | 3.2947 | 81.26 | 0.176471 |
CCNCCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
| -3.085688 |
CHEMBL4209001
|
Solubility of the compound in aqueous medium at pH 7
| 522.571 | 5.5624 | 68.18 | 0.241379 |
CCCCCCCn1cc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3.[Na+]
| -4.95714 |
CHEMBL5179202
|
Solubility of the compound in saline measured after 48 hrs by HPLC analysis
| 353.35 | -0.9319 | 80.59 | 0.444444 |
OCc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
| -3.912078 |
CHEMBL1088833
|
Solubility at pH 7.4
| 310.357 | 1.9538 | 74.27 | 0.294118 |
O=c1[nH]c(N2CCC3(CC2)CNc2cccc(F)c23)nc2c1CCCC2
| -4.92628 |
CHEMBL4454164
|
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
| 354.429 | 2.7515 | 61.02 | 0.5 |
COc1ccc(CNc2cccc([C@H]3C[C@@]45CC[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(CC3CC3)[C@@H]5C7)c2)cc1.Cl
| -1.798817 |
CHEMBL4848490
|
Aqueous solubility of the compound
| 629.241 | 7.1298 | 52.19 | 0.526316 |
Fc1ccc(-c2nc3c(N4CCNCC4)nccc3[nH]2)cc1F
| -3.823909 |
CHEMBL4743530
|
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
| 315.327 | 2.3127 | 56.84 | 0.25 |
COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
| -4.424809 |
CHEMBL597127
|
Solubility at pH 7.4
| 425.529 | 2.7533 | 88.69 | 0.416667 |
C1=CCOCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC1
| -4.702955 |
CHEMBL2181322
|
Solubility of the compound in phosphate buffer saline at pH 7
| 443.551 | 3.8998 | 71.54 | 0.307692 |
CNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1.Cl
| -3.305685 |
CHEMBL480789
|
Solubility in water after 1 hr
| 511.453 | 5.86572 | 68.18 | 0.185185 |
CCn1c(Nc2ccccc2C#N)nc2ccsc2c1=O
| -5.869752 |
CHEMBL3360159
|
Solubility in phosphate buffer at pH 6.8
| 296.355 | 3.09318 | 70.71 | 0.133333 |
Cc1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
| -3.180758 |
CHEMBL480181
|
Solubility in water after 1 hr
| 565.545 | 7.13222 | 59.39 | 0.290323 |
COc1ccc2c(c1)c(Cc1nonc1O)c(C)n2C(=O)c1ccccc1
| -0.118925 |
CHEMBL5290170
|
Solubility of the compound at pH 7
| 363.373 | 3.32622 | 90.38 | 0.15 |
COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
| -3.222327 |
CHEMBL106666
|
Solubility in phosphate buffer at pH 7.4.
| 500.551 | 5.16592 | 110.89 | 0.206897 |
Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)nn1C
| -3.327902 |
CHEMBL3288026
|
Aqueous solubility of the compound at pH 7.4
| 669.802 | 5.08072 | 133.64 | 0.405405 |
CNC(=O)c1cc2c(Oc3ccc(COC)cc3)cncc2s1
| -4.835153 |
CHEMBL326771
|
Solubility in pH 7.4 buffer
| 328.393 | 3.5946 | 60.45 | 0.176471 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccncc1
| -4.264125 |
CHEMBL4644925
|
Solubility of the compound in water
| 367.413 | 2.0688 | 117.59 | 0.388889 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=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
| -3.619972 |
CHEMBL1922381
|
Aqueous solubility of the compound at pH 7.4 by RP-HPLC analysis
| 1,250.528 | 8.14152 | 331.59 | 0.345455 |
CCCCn1c2c([n+](C3CCC4(CCCCC4)CC3)c1C)C(=O)c1ccccc1C2=O.[Br-]
| -3.928118 |
CHEMBL4876636
|
Aqueous solubility of compound at pH 7.4
| 499.493 | 2.72912 | 42.95 | 0.592593 |
Cl.O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
| -4.662541 |
CHEMBL4103376
|
Aqueous solubility of the compound in phosphate buffered saline at pH 6.8 after 24 hrs by HPLC-UV based shake-flask method
| 464.997 | 4.7775 | 63.15 | 0.384615 |
CN1CCC(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)CC1
| -3.879305 |
CHEMBL598812
|
Aqueous solubility at pH 7.4
| 481.684 | 5.4359 | 26.79 | 0.40625 |
CC(=O)CCc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c(N)cc2C(F)(F)F)c(C)c1
| -6.465653 |
CHEMBL2165156
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs
| 467.491 | 6.83362 | 88.14 | 0.230769 |
COc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1
| -3.356158 |
CHEMBL480213
|
Aqueous solubility at pH 7.4
| 381.476 | 3.8676 | 72.48 | 0.454545 |
O=S(=O)(NC1CCN(Cc2ccncc2)CC1)c1ccc(-n2cccn2)cc1
| -3.826814 |
CHEMBL3335466
|
Aqueous solubility of the compound
| 397.504 | 2.2102 | 80.12 | 0.3 |
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
| -5.09691 |
CHEMBL204021
|
Solubility of the compound in pH 7.4 phosphate buffered saline after 1 hr by chemiluminescent nitrogen detection assay
| 666.785 | 7.2198 | 58.44 | 0.361111 |
O=C(N[C@H]1CCC[C@@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl
| -5.112575 |
CHEMBL1669531
|
Aqueous solubility of the compound at pH 7.4
| 388.773 | 4.0471 | 75.36 | 0.411765 |
Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)n1
| -4.128995 |
CHEMBL1778744
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shaking flask method
| 578.713 | 6.84132 | 113.32 | 0.314286 |
CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(F)cc(F)c13)[nH]c2=O
| -4.414393 |
CHEMBL4439372
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer saline at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 415.444 | 1.9451 | 72.54 | 0.47619 |
CC[C@H](C)[C@H](NC[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
| -2.926849 |
CHEMBL4791486
|
Aqueous solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by UPLC analysis
| 3,210.943 | -11.01339 | 1,364.78 | 0.706294 |
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCCN1CCOCC1)C4=O)C3=O
| -2.795707 |
CHEMBL1935160
|
Aqueous solubility of the compound
| 755.949 | 7.4202 | 120.83 | 0.577778 |
c1coc(CNCCCNc2ccnc3cc(Cc4ccc5c(c4)OCO5)ccc23)c1
| -4.49485 |
CHEMBL1834837
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 415.493 | 4.7391 | 68.55 | 0.24 |
CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
| -3.744727 |
CHEMBL4753205
|
Solubility of the compound at pH 7
| 470.537 | 2.82442 | 119.74 | 0.36 |
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
| -4.688317 |
CHEMBL1697771
|
Solubility of the compound in water
| 370.792 | 2.6072 | 99.26 | 0.105263 |
COc1cccc(CNCCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O
| -4.49485 |
CHEMBL1834969
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 413.521 | 5.2078 | 66.41 | 0.192308 |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7-c7ccccc7)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
| -5.677781 |
CHEMBL2172295
|
Solubility of the compound in HEPES buffer at pH 7.4 after 24 hrs
| 1,357.623 | 9.0005 | 288.77 | 0.319444 |
CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
| -3.065804 |
CHEMBL3327076
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 323.481 | 3.0455 | 61.44 | 0.888889 |
COc1cc2[nH]c(C)c(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)c(=O)c2cc1Cl
| -5.221849 |
CHEMBL3361395
|
Aqueous solubility of the compound at pH 7.4
| 460.839 | 6.12612 | 64.21 | 0.130435 |
CC1(COCc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2S1
| -5.210135 |
CHEMBL4095720
|
Solubility in water at pH 7 after 15 mins by HPLC method
| 389.355 | 3.7711 | 79.42 | 0.4 |
CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
| -5.668371 |
CHEMBL4168630
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based spectrophotometry
| 465.984 | 3.1408 | 91.03 | 0.25 |
O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccccc1
| -4.844871 |
CHEMBL1779927
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 349.817 | 4.1227 | 40.54 | 0.095238 |
COCOc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4cccc(CO)c4)C[C@]2(O)C3(C)C)c1
| -4.780075 |
CHEMBL4280880
|
Solubility of the compound in water at 25 degC by reversed phase HPLC analysis
| 897.968 | 2.7346 | 263.14 | 0.586957 |
O=C(CCCC[C@@H]1CCSS1)NCCc1ccc(O)c(O)c1
| -5.491995 |
CHEMBL427382
|
Aqueous solubility at pH 7.4
| 341.498 | 3.4706 | 69.56 | 0.5625 |
Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1
| -1.301607 |
CHEMBL2207988
|
Solubility of the compound by HPLC analysis
| 298.396 | 4.11832 | 54.46 | 0.071429 |
Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cccc(F)c21
| -3.000364 |
CHEMBL3334885
|
Aqueous solubility of the compound by UV-spectrophotometry
| 390.327 | 1.31302 | 140.49 | 0.235294 |
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
| -3.53497 |
CHEMBL308954
|
Aqueous solubility of the compound at pH at 2 by HPLC analysis
| 435.285 | 4.7174 | 120.64 | 0.1 |
CCCC[C@@H]1NC(=O)C2CCCN2C(=O)[C@H](CCCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H](C(=O)NC)NC(=O)[C@H](CCCC)NC1=O
| -3.69897 |
CHEMBL4850893
|
Aqueous solubility of the compound at pH 6.8
| 757.999 | 1.7075 | 194.91 | 0.657895 |
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