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
|
|---|---|---|---|---|---|---|---|
Cc1c(S(C)(=O)=O)ccc2c1CCN2C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1
| -6.438496 |
CHEMBL3113633
|
Aqueous solubility of the compound in buffer at pH 6.8 by HPLC analysis
| 466.6 | 3.93482 | 93.22 | 0.652174 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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
| -3.86081 |
CHEMBL3323549
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 725.788 | 4.56662 | 218.38 | 0.473684 |
CC(C)NC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
| -5.754052 |
CHEMBL3104631
|
Aqueous solubility of the of partial crystalline form of compound in phosphate buffer at pH 6.5
| 567.612 | 6.8325 | 85.94 | 0.333333 |
Clc1cc(Cl)cc(CO[C@H]2CCCN(Cc3ncc[nH]3)[C@H]2c2ccccc2)c1
| -3.920819 |
CHEMBL4845907
|
Solubility of compound by pH 7 measured for 24 hrs by UPLC analysis
| 416.352 | 5.639 | 41.15 | 0.318182 |
O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(-c3nnn[nH]3)c2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
| -4 |
CHEMBL591301
|
Aqueous solubility of the compound
| 656.69 | 2.8499 | 172.15 | 0.24 |
O=C1CN(/C=N/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1.[Na+]
| -7.112975 |
CHEMBL5190504
|
Solubility of the compound in saline measured after 48 hrs by HPLC analysis
| 337.247 | -0.9296 | 118.05 | 0.071429 |
Cc1csc(C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2)n1
| -4.585027 |
CHEMBL3088176
|
Aqueous solubility of the compound
| 396.444 | 3.01822 | 88 | 0.25 |
OC[C@H](Nc1nc(NCCN2CCOCC2)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
| -4.346787 |
CHEMBL456587
|
Solubility in phosphate buffer at pH 7.4 after 24 hrs
| 517.009 | 3.5028 | 123.25 | 0.458333 |
CCOC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
| -7.251913 |
CHEMBL296608
|
Aqueous solubility
| 410.81 | 4.0073 | 98.93 | 0.117647 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2ccccc2)cc1
| -2.387216 |
CHEMBL1766598
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 351.402 | 2.95412 | 77.84 | 0.238095 |
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
| -3.24009 |
CHEMBL3127106
|
Solubility of the compound at pH 7.2
| 382.395 | 1.6672 | 90.04 | 0.35 |
CN(C)CCc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
| -4.694968 |
CHEMBL441361
|
Aqueous solubility of the compound
| 495.414 | 5.0965 | 64.6 | 0.24 |
Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1
| -5.421481 |
CHEMBL573192
|
Solubility in aqueous buffer at pH 6.8
| 290.318 | 5.37382 | 46.51 | 0.052632 |
Cl.O=S(=O)(CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCN(Cc2ccc(F)cc2)CC1
| -2.438596 |
CHEMBL1203030
|
Aqueous solubility
| 549.068 | 4.5676 | 108.41 | 0.384615 |
CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)cc3-2)C1
| -4.084181 |
CHEMBL1801287
|
Aqueous solubility of the compound
| 388.446 | 2.908 | 61.02 | 0.304348 |
C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
| -3.831497 |
CHEMBL1202632
|
Solubility (at pH 7.4)
| 474.892 | 0.952 | 149.16 | 0.45 |
CCCCCCOc1ccc(C(=O)CCN(C)c2ccccc2)cc1
| -6 |
CHEMBL541227
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 339.479 | 5.3549 | 29.54 | 0.409091 |
Cc1cc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)no1
| -4.893816 |
CHEMBL1760443
|
Aqueous solubility of the compound
| 313.239 | 1.67032 | 102.73 | 0.25 |
O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cccc1Cl
| -5.551634 |
CHEMBL234562
|
Solubility at pH 7.4
| 534.226 | 6.9411 | 79.29 | 0.08 |
CCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
| -1.327356 |
CHEMBL544826
|
Aqueous solubility (25 degree C)
| 424.997 | 2.5382 | 106.33 | 0.333333 |
O=C(c1ccccn1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL589066
|
Aqueous solubility of the compound
| 553.584 | 3.5163 | 113.51 | 0.25 |
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(O)/C5=C\CO)c(C)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.[Na+].[Na+]
| -1.806619 |
CHEMBL2403826
|
Solubility of the compound in water
| 640.648 | -2.99066 | 178.08 | 0.294118 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)c(Cl)s3)CC2)CC1
| -3.638272 |
CHEMBL2070945
|
Aqueous solubility of the compound in at pH 7.4
| 489.951 | 3.44268 | 89.33 | 0.7 |
CCN(CC)Cc1ccc(-c2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)c(F)c1
| -3.744727 |
CHEMBL4569739
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 436.556 | 4.7816 | 56.49 | 0.25 |
CC(C)NC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1
| -2.650514 |
CHEMBL48451
|
Aqueous solubility at a pH 7
| 402.491 | 1.9983 | 89.05 | 0.409091 |
O=C(Cn1ccn2cc([N+](=O)[O-])nc2c1=O)NCc1ccccc1
| -5.337242 |
CHEMBL5266915
|
Water solubility of compound at pH 7.4 measured after 24 hrs by LC-UV analysis
| 327.3 | 0.7206 | 111.54 | 0.133333 |
CNC(=O)c1cccn2cc(-c3cccc(-c4cncc(OC)c4)c3)nc12
| -5.259637 |
CHEMBL2414325
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 after 24 hrs
| 358.401 | 3.4315 | 68.52 | 0.095238 |
COc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)cc1
| -4.522879 |
CHEMBL1209739
|
Solubility of the compound at pH 7.4
| 388.533 | 3.5908 | 58.64 | 0.428571 |
Cc1ccc(C(Cc2ccccc2)(SC[C@H](N)C(=O)O)c2ccccc2)cc1
| -4.939302 |
CHEMBL2043401
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 2 hrs by turbidimetric analysis
| 391.536 | 4.62642 | 63.32 | 0.208333 |
O=C(O)C1CCCN1Cc1c(O)c(CN2CCCC2C(=O)O)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2
| -1.456352 |
CHEMBL4165377
|
Solubility in water at pH 5.7 under nitrogen and sheltered from light condition incubated for 1 hr
| 558.54 | 1.2843 | 208.53 | 0.444444 |
CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CC2C)c(C)c1
| -4.677781 |
CHEMBL562173
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 365.539 | 3.93434 | 54.22 | 0.65 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
| -3.39794 |
CHEMBL1797658
|
Solubility of the compound in buffer
| 943.246 | 6.24683 | 212.72 | 0.44 |
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
| -4.378232 |
CHEMBL441292
|
Compound was evaluated for the solubility at pH 7.4
| 668.945 | 4.0215 | 122.21 | 0.648649 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl
| -4.563488 |
CHEMBL538824
|
Solubility in phosphate buffer at pH 7.4
| 622.21 | 7.5196 | 131.5 | 0.382353 |
O=c1c2c([nH]c3c(C(F)(F)F)cccc13)CCCC2
| -3.935542 |
CHEMBL1802705
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 267.25 | 3.4257 | 32.86 | 0.357143 |
CC(C)(C(=O)Nc1ccc(N2CCC3(CCN(CC4CC4)C3)CC2)c(Cl)c1)c1nccc(C(F)(F)F)n1
| -3.377016 |
CHEMBL1287953
|
Aqueous solubility of the compound
| 536.042 | 5.7674 | 61.36 | 0.592593 |
CC(C)Oc1c(C(=O)Nc2nn[nH]n2)sc(Br)c1Br
| -2.710835 |
CHEMBL71892
|
Solubility was determined at pH 7.4
| 411.079 | 2.8257 | 92.79 | 0.333333 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccncc2)[C@H]1c1cccs1
| -6 |
CHEMBL4592302
|
Aqueous solubility of the compound at pH 7.4
| 405.523 | 4.7185 | 62.3 | 0.26087 |
CCn1c(Nc2ccncc2F)nc2c(CCCO)csc2c1=O
| -4.046538 |
CHEMBL3360168
|
Solubility in phosphate buffer at pH 6.8
| 348.403 | 2.6805 | 80.04 | 0.3125 |
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cncs1
| -3.737549 |
CHEMBL5283189
|
Water solubility of compound at pH 7.4 measured after 24 hrs by LC-UV analysis
| 277.265 | 0.909 | 95.33 | 0.1 |
COCCN(C)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1.Cl
| -3.859615 |
CHEMBL1762805
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake flask method
| 470.466 | 5.3448 | 39.52 | 0.5 |
COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
| -3.626614 |
CHEMBL3609819
|
Solubility in pH 7.0 buffer
| 503.687 | 6.219 | 67.45 | 0.548387 |
O=C1NCCN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
| -2.933301 |
CHEMBL5198031
|
Solubility of compound in pH 7.4 buffer at 1 uM
| 317.389 | 1.316 | 54.04 | 0.588235 |
O=C1Nc2ccc(C(=O)N(CCO)CCO)cc2/C1=C1/Nc2ccccc2C1=O
| -4.762324 |
CHEMBL1164602
|
Solubility in water by spectrophotometry
| 393.399 | 1.085 | 118.97 | 0.190476 |
CN(C)CC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL497383
|
Aqueous solubility of the compound
| 533.594 | 2.3691 | 103.86 | 0.409091 |
C[Si]1(C)CCN(Cc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CO)CC1
| -4.380698 |
CHEMBL3929154
|
Solubility of the compound at pH 4.5 by HPLC method
| 494.926 | 6.5158 | 41.29 | 0.347826 |
N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)C3)n2)cc1
| -2.327346 |
CHEMBL3339191
|
Aqueous solubility of the compound
| 382.489 | 2.47908 | 77.3 | 0.4 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCOCCOCCOCCOCCO)ccc3nc2-1
| -1.964786 |
CHEMBL4557381
|
Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis
| 584.622 | 1.5171 | 147.8 | 0.5 |
CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN(C)C)C(C)C
| -2.466332 |
CHEMBL295048
|
Aqueous solubility at a pH of 7.4.
| 745.059 | 5.3309 | 129.67 | 0.785714 |
CC(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
| -2.76473 |
CHEMBL252502
|
Solubility at pH 6.5 buffer
| 494.48 | 4.5686 | 64.68 | 0.636364 |
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C5CCNCC5)c4)c(=O)n3c2)c1
| -3.369609 |
CHEMBL4848334
|
Solubility of the compound at pH 7.4 by HPLC/UV analysis
| 531.661 | 3.6358 | 97.95 | 0.413793 |
Nc1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1
| -4.283997 |
CHEMBL4641986
|
Solubility of compound at pH 7.4
| 442.527 | 2.6379 | 96.84 | 0.291667 |
O=C1N(CC2CCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
| -3.948329 |
CHEMBL1780039
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 337.375 | 2.7979 | 59 | 0.35 |
Cc1sc(C2CCCN2C(=O)CCN)cc1C(=O)Nc1nc2c(s1)CCC2
| -6.008774 |
CHEMBL4288616
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 at 8 to 2000 uM by nephelometric method
| 404.561 | 3.26632 | 88.32 | 0.526316 |
CC(C)(C)Oc1cccc(C(=O)Nc2ccc3sc(CO)nc3c2)c1
| -3.742321 |
CHEMBL2088395
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 356.447 | 4.2182 | 71.45 | 0.263158 |
COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
| -4.339135 |
CHEMBL4091027
|
Solubility of the compound in water at pH 7.4
| 425.569 | 5.9847 | 64.63 | 0.461538 |
Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
| -4.206572 |
CHEMBL229264
|
Aqueous solubility of the compound
| 305.721 | 1.4219 | 84.64 | 0.357143 |
Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
| -2.17022 |
CHEMBL3216893
|
Solubility in water
| 629.383 | 3.4288 | 98.66 | 0.384615 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3ccccc23)CC1
| -2.725204 |
CHEMBL4203005
|
Aqueous solubility of the compound
| 520.511 | 5.6161 | 85.77 | 0.178571 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
| -3.597394 |
CHEMBL295124
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 1 mg after 3 hrs by UV absorption analysis
| 336.367 | 3.0963 | 40.8 | 0.25 |
O=C(c1ccc2cc(Oc3ncc(C(F)(F)F)cn3)ccc2n1)N1CCNCC1
| -3.860121 |
CHEMBL3917696
|
Solubility of the compound in phosphate buffer by high throughput method
| 403.364 | 2.8813 | 80.24 | 0.263158 |
O=C1Nc2c(Cl)ccc(OCc3noc(O)n3)c2C2(CCCCC2)N1
| -3.508963 |
CHEMBL182536
|
Solubility in Na2HPO4/NaH2PO4 buffer at pH 7.4
| 364.789 | 3.3021 | 109.51 | 0.4375 |
NCc1ccccc1NC(=O)c1cccc2ccccc12
| -4.043502 |
CHEMBL4792306
|
Solubility of compound in water
| 276.339 | 3.5508 | 55.12 | 0.055556 |
COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(C(C)(C)C)cc4)ccc23)c1O
| -4.49485 |
CHEMBL1834848
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 469.629 | 6.5053 | 66.41 | 0.3 |
CCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)N(C)C1=O
| -3.73294 |
CHEMBL1923618
|
Aqueous solubility of the compound
| 540.68 | 2.9881 | 99.77 | 0.5 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)sc2ccccc12
| -6.115606 |
CHEMBL566655
|
Aqueous solubility at pH 7.4
| 391.496 | 4.16122 | 62.3 | 0.227273 |
CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)on1
| -3.634512 |
CHEMBL3747565
|
Aqueous solubility of the compound at pH 6.8
| 418.457 | 4.1925 | 107.1 | 0.272727 |
COc1cc(NC(C)CCCN2C(=O)CNC2(C)C)c2ncccc2c1
| -0.944568 |
CHEMBL426276
|
Solubility in water
| 356.47 | 2.9919 | 66.49 | 0.5 |
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](CCCNC(=N)N)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](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=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 |
CHEMBL4866960
|
Solubility of the compound in lactate at pH 3 by UPLC analysis
| 5,077.836 | -22.82002 | 2,130.65 | 0.653153 |
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
| -4.216393 |
CHEMBL4538140
|
Solubility of compound in pH 7.4 phosphate buffer after 24 hrs by HPLC analysis
| 411.465 | 4.18892 | 99.77 | 0.166667 |
C[C@@H](N)C(=O)N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H]1C
| -2.911146 |
CHEMBL278790
|
Solubility in water was determined at 25 degrees Centigrade
| 403.414 | 0.6092 | 130.55 | 0.473684 |
CC[C@H](CO)NC(=O)c1ccccc1C(=O)N[C@H](CC)CO
| -0.826326 |
CHEMBL1933985
|
Solubility of the compound in deionized water
| 308.378 | 0.688 | 98.66 | 0.5 |
CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCNCC3)no2)cc1.Cl.Cl
| -3.793174 |
CHEMBL3215941
|
Solubility of the compound in neutral buffer at pH 7
| 511.406 | 3.9365 | 120.09 | 0.304348 |
COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)c(C4CCCC4)c3)ccnc2[nH]1
| -5.154902 |
CHEMBL4128577
|
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 |
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](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)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
| -4.055517 |
CHEMBL4859757
|
Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis
| 4,602.204 | -18.62503 | 1,880.75 | 0.607843 |
CC(C)(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.652149 |
CHEMBL1818729
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC method
| 448.899 | 5.1808 | 88.13 | 0.347826 |
COc1ccc(C(=O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| -3.69897 |
CHEMBL4848964
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 472.564 | 4.9915 | 59.39 | 0.285714 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.O=C(O)C(O)C(O)C(=O)O
| -5.341516 |
CHEMBL5082108
|
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
| 658.624 | 2.37466 | 251.61 | 0.25 |
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -4.244125 |
CHEMBL4099097
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 447.545 | 6.3925 | 35.58 | 0.48 |
COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCN1CCN(C)CC1
| -5.759028 |
CHEMBL524111
|
Aqueous stability at pH 7.4
| 574.154 | 6.04748 | 82.24 | 0.3 |
CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1
| -6 |
CHEMBL2062571
|
Aqueous solubility of the compound
| 387.403 | 2.31398 | 109.27 | 0.2 |
Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br
| -4.61115 |
CHEMBL5218807
|
Aqueous solubility of compound at pH 6 by HPLC analysis
| 388.037 | 2.44432 | 95.5 | 0.125 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCCN5CCCC5=O)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
| -3.923225 |
CHEMBL4483819
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 837.964 | 4.46612 | 233.65 | 0.545455 |
CNc1nc(NC2(C#N)CCCC2)nc(-n2cncn2)n1
| -3.237841 |
CHEMBL2402360
|
Aqueous solubility of the compound at pH 7.4
| 285.315 | 0.74228 | 117.23 | 0.5 |
CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
| -3.309074 |
CHEMBL521223
|
Aqueous solubility in phosphate-buffered saline at pH 7.4
| 407.478 | 2.26064 | 109.06 | 0.380952 |
CC(=O)N1CCN(CCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
| -2.928029 |
CHEMBL1632478
|
Solubility in sodium phosphate buffer at 0.1 M pH 7.4 at 25 degC
| 440.588 | 3.3198 | 73.91 | 0.68 |
CCN(CC)CCOc1ccc(Nc2cc(N(C)C(=O)Nc3c(C)cccc3Cl)ncn2)cc1
| -4.152483 |
CHEMBL210762
|
Aqueous solubility of the compound
| 483.016 | 5.57092 | 82.62 | 0.32 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
| -5.30103 |
CHEMBL2151048
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 after 16 hrs by HPLC analysis
| 411.231 | 1.6893 | 87.32 | 0.3125 |
C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1O)C2O.Cl
| -0.398767 |
CHEMBL1077053
|
Solubility in water
| 626.191 | 2.543 | 172.6 | 0.548387 |
COc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
| -4.09691 |
CHEMBL3623295
|
Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method
| 283.356 | 3.9573 | 47.04 | 0.066667 |
CC(C)OP(=O)(CC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O)OC(C)C
| -2.139662 |
CHEMBL2313674
|
Aqueous solubility of the compound after 1 hr
| 473.898 | 2.7779 | 145.61 | 0.736842 |
Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1
| -4.66378 |
CHEMBL4290485
|
Aqueous solubility of compound in phosphate buffer at pH 6.8
| 322.759 | 3.3728 | 72.28 | 0 |
CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncnc1
| -3.184172 |
CHEMBL347683
|
Solubility (buffer pH 4)
| 667.811 | 4.0538 | 158.67 | 0.351351 |
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
| -5.920819 |
CHEMBL2135970
|
Aqueous solubility of the compound
| 395.454 | 3.63124 | 44.29 | 0.388889 |
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1)N1CCNCC1
| -3.853872 |
CHEMBL3926656
|
Solubility of the compound in phosphate buffer by high throughput method
| 401.388 | 4.0913 | 54.46 | 0.238095 |
C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCN(C)C)nc3)cc12)c1ccn(C)n1
| -3.040959 |
CHEMBL4205148
|
Aqueous solubility of the compound at pH 7.4 phosphate buffer using crystalline sample measured after 24 hrs by LC-UV analysis
| 460.542 | 2.6377 | 124.08 | 0.291667 |
COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
| -5.803038 |
CHEMBL2048183
|
Solubility of the compound in Tris buffer at pH 9
| 370.43 | 3.6244 | 81.42 | 0.210526 |
CC(C)c1cccc(C(C)C)c1O
| -3 |
CHEMBL526
|
Aqueous solubility of the compound in water
| 178.275 | 3.639 | 20.23 | 0.5 |
CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
| -5.30103 |
CHEMBL3289813
|
Aqueous solubility of the compound
| 468.785 | 4.7489 | 86.19 | 0.333333 |
COc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
| -4.166832 |
CHEMBL515828
|
Aqueous solubility at pH 4.5
| 528.609 | 3.9851 | 114.83 | 0.233333 |
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