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
|
|---|---|---|---|---|---|---|---|
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)nc2c1COC2
| -5.426496 |
CHEMBL5082870
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 560.68 | 4.90512 | 129.47 | 0.344828 |
C[C@@H](O[C@H]1CC[C@@H](NCc2ncc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -5.078737 |
CHEMBL378609
|
Solubility in acetate buffer at pH 5
| 515.473 | 6.7686 | 49.94 | 0.4 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnsc1
| -4.69897 |
CHEMBL4444224
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 448.523 | 4.72928 | 86.09 | 0.25 |
Cc1cn2cccc2c(C#Cc2ccccc2)n1
| -3.148539 |
CHEMBL271477
|
Solubility at pH 7.4
| 232.286 | 3.04252 | 17.3 | 0.0625 |
N#Cc1ccc(Cn2c(NC3CCN(CCN4CCNCC4)CC3)nc3ccccc32)cc1
| -4.69897 |
CHEMBL4876459
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 443.599 | 2.73778 | 72.15 | 0.461538 |
Cc1cc(Nc2ccc(C(=O)N(C)C)cc2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
| -3.69897 |
CHEMBL4743235
|
Aqueous solubility of compound at pH 7.4
| 406.368 | 2.72822 | 95.91 | 0.222222 |
Cc1cc(C)c2c(=O)c3c([nH]c2c1)CCCC3
| -4.769551 |
CHEMBL1802711
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 227.307 | 3.02374 | 32.86 | 0.4 |
Cc1cc(-n2cccn2)ccc1S(=O)(=O)NC1CCN(Cc2ccncc2)CC1
| -4.180456 |
CHEMBL3335467
|
Aqueous solubility of the compound
| 411.531 | 2.51862 | 80.12 | 0.333333 |
CNS(=O)(=O)c1ccc(Cl)cc1
| -1.681937 |
CHEMBL38105
|
Solubility, pH 7.2 phosphate buffer at 32 degree C
| 205.666 | 1.2481 | 46.17 | 0.142857 |
CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2CC2)C3)c1
| -4.180456 |
CHEMBL5194891
|
Solubility of compound in phosphate buffer at pH 7.4
| 703.275 | 7.1207 | 80.28 | 0.457143 |
C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
| -4.213042 |
CHEMBL4128457
|
Aqueous solubility in pH 7.4 buffer
| 571.623 | 5.4235 | 79.18 | 0.517241 |
Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4Br)cc23)n1
| -4.79588 |
CHEMBL584378
|
Aqueous solubility of the compound
| 397.236 | 4.0567 | 77.75 | 0.058824 |
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1
| -3.258808 |
CHEMBL132639
|
Solubility, determined in phosphate buffer at pH 7
| 399.237 | 5.15232 | 80.91 | 0.052632 |
O=C(COc1ccccc1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
| -4.352627 |
CHEMBL1630812
|
Solubility of the compound in pH 4.0 buffer solution
| 360.369 | 3.1647 | 85.36 | 0.047619 |
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
| -3.391474 |
CHEMBL3891221
|
Apparent solubility of the compound in sodium phosphate buffer at pH 6.5 measured after 24 hrs by nitrogen detection method
| 341.794 | 4.558 | 73.32 | 0.210526 |
Cc1ccc(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
| -4.537602 |
CHEMBL3355168
|
Solubility in 1% DNSO/buffer at pH 3.5 after 24 hrs by HPLC analysis
| 460.925 | 4.80312 | 100.94 | 0.083333 |
CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
| -3.277073 |
CHEMBL3827598
|
Solubility of compound in water at 20 degC by UV-spectroscopic analysis
| 482.629 | 3.4421 | 77.53 | 0.576923 |
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1cccc(Cl)c1
| -5.154902 |
CHEMBL1209587
|
Solubility of the compound at pH 7.4
| 392.952 | 4.2356 | 49.41 | 0.4 |
Cc1c(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)ccc[n+]1[O-]
| -3.943095 |
CHEMBL3797271
|
Solubility of compound at pH 7.4 buffer
| 499.976 | 4.18072 | 110.49 | 0.208333 |
COc1ccc(CN2CCC(n3c(O)nc4ccccc43)CC2)c(Cl)c1
| -3.709298 |
CHEMBL112191
|
Solubility (phosphate buffered saline)
| 371.868 | 4.241 | 50.52 | 0.35 |
Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCCC4)c3)ccc12
| -5.099128 |
CHEMBL3347669
|
Solubility of the compound in phosphate buffer at pH 6.5 by nephelometry
| 389.484 | 4.7214 | 84.14 | 0.190476 |
COc1ccc(CNc2nnc(-c3ccccc3)c3ccccc23)cc1
| -3.910032 |
CHEMBL4436379
|
Solubility of compound in saline at 0.040 to 4 umol/mL incubated for 24 hrs by HPLC/UV analysis
| 341.414 | 4.9175 | 47.04 | 0.090909 |
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
| -3.841638 |
CHEMBL3410665
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 497.621 | 3.2189 | 113.52 | 0.56 |
CCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
| -3.451529 |
CHEMBL1651847
|
Aqueous solubility of the compound
| 322.429 | 1.3042 | 77.51 | 0.454545 |
O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(F)c1
| -3.673267 |
CHEMBL1615152
|
Solubility of the compound in 0.05 M phosphate buffer at pH 6.5
| 541.957 | 7.2323 | 84.22 | 0.25 |
CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
| -4.79588 |
CHEMBL2164094
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr
| 527.699 | 2.9389 | 129.96 | 0.52 |
COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
| -3.404926 |
CHEMBL3740506
|
Solubility of compound in unbuffered water at pH 4.1
| 406.486 | 3.44022 | 69.48 | 0.347826 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCOCC1
| -3.560667 |
CHEMBL3810020
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 incubated for 24 hrs by LC/MS/MS method
| 489.584 | 2.64568 | 122.85 | 0.44 |
OCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1
| -5.127057 |
CHEMBL3925522
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 measured after 2 days by saturation shake flask based UV-vis spectroscopy
| 348.362 | 2.5592 | 93.29 | 0.105263 |
COc1ccc([C@H]2[C@H](CF)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
| -3.978773 |
CHEMBL4789173
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 measured after 10 mins by HPLC analysis
| 391.395 | 3.1002 | 77.46 | 0.35 |
Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1
| -3.978451 |
CHEMBL3798384
|
Aqueous solubility of the compound in Britton-Robinson buffer after 48 hrs at pH 6.5 by UV-vis spectrophotometry based shake flask method
| 461.522 | 2.9157 | 94.76 | 0.32 |
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
| -4.219201 |
CHEMBL4761472
|
Equilibrium solubility of compound in McIlvaine buffer at pH 7 incubated for 24 hrs under shaking condition by UV spectrophotometric method
| 546.657 | 3.60102 | 145.51 | 0.444444 |
CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
| -5.029945 |
CHEMBL2381894
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 535.692 | 7.1376 | 69.73 | 0.272727 |
CN1CCC(Nc2nc(N)nc3cc(-c4ccc(C(F)(F)F)cc4)sc23)CC1
| -3.442773 |
CHEMBL3617355
|
Solubility of the compound in phosphate buffer at pH 6.5
| 407.465 | 4.4654 | 67.07 | 0.368421 |
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C#N)ccn3)cc2)cc1
| -4.60206 |
CHEMBL4279356
|
Solubility of the compound in KH2PO4/Na2HPO4 buffer at pH 6.8 by shake-flask method
| 490.585 | 3.84438 | 129.02 | 0.230769 |
O=C1CCOc2cc(COc3ccccc3)ccc21
| -4.920819 |
CHEMBL1682820
|
Equilibrium solubility of the compound at pH 7.4
| 254.285 | 3.2308 | 35.53 | 0.1875 |
COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
| -3.046701 |
CHEMBL3589177
|
Aqueous solubility of the compound at pH 6.5
| 456.546 | 3.8717 | 91.66 | 0.259259 |
COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C
| -6.586489 |
CHEMBL3353969
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 424.504 | 5.9764 | 104.09 | 0.153846 |
CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(F)cc2Cl)(C(=O)N2CCOCC2)CC1
| -1.690193 |
CHEMBL222899
|
Aqueous solubility of the compound
| 489.997 | 1.8897 | 96.02 | 0.619048 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2
| -4.69897 |
CHEMBL4203816
|
Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 487.512 | 3.33654 | 137.59 | 0.185185 |
CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O
| -2.595639 |
CHEMBL4130273
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by UV-HPLC method
| 2,550.017 | -4.6052 | 979.44 | 0.652542 |
COc1ccc2c(c1)c(CC(=O)OCCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
| -6.601946 |
CHEMBL1765572
|
Aqueous solubility of the compound in 0.2 M phosphate buffer at pH 7.4 after 4 hrs by HPLC analysis
| 443.883 | 3.94902 | 83.83 | 0.26087 |
CS(=O)(=O)CCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2ccccc21
| -4.93605 |
CHEMBL4171983
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based spectrophotometry
| 431.539 | 2.4874 | 91.03 | 0.25 |
CS(=O)(=O)c1ccccc1C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCCCC1
| -5.30103 |
CHEMBL1209822
|
Solubility of the compound at pH 7.4
| 504.596 | 4.0045 | 83.55 | 0.454545 |
Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CC3)C2=O)cn1
| -4.508638 |
CHEMBL3961116
|
Solubility of the compound in pH 7.1 buffer measured after 24 hrs
| 407.43 | 2.74324 | 104.7 | 0.333333 |
COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CN(C)CC3)CC1
| -3.707536 |
CHEMBL4540210
|
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
| 355.442 | 1.093 | 64.7 | 0.473684 |
CCCCS(=O)(=O)Nc1cc(C(C)C)c2sc(NC(=O)NC)c(C(N)=O)c2c1
| -5.337242 |
CHEMBL4283004
|
Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis
| 426.564 | 3.4167 | 130.39 | 0.444444 |
CC(C)Oc1ccc2c(c1)n(C)c(=O)n2C
| -3.286054 |
CHEMBL3827927
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 220.272 | 1.6642 | 36.16 | 0.416667 |
Cc1cccc(CNC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1
| -5.744829 |
CHEMBL154295
|
Solubility (buffer pH 7.4)
| 666.823 | 4.62502 | 154.57 | 0.342105 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCN3CCCCC3)c2)c2cccnc21.Cl.Cl
| -3.605548 |
CHEMBL540370
|
Solubility in phosphate buffer at pH 5.5
| 725.806 | 9.435 | 114.51 | 0.461538 |
CCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
| -4.408935 |
CHEMBL1956264
|
Aqueous solubility of the compound at pH 6.5
| 321.306 | 3.75752 | 55.11 | 0.266667 |
Cc1n(Cc2ccc3ccccc3n2)c2ccccc2[n+]1Cc1ccc2ccccc2n1.[Cl-]
| -2.612758 |
CHEMBL3931588
|
Aqueous solubility of the compound
| 450.973 | 2.43422 | 34.59 | 0.107143 |
CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)cnc(OC)c3C)cc2F)c1=O
| -3.428291 |
CHEMBL5186161
|
Solubility of compound at pH 7 by HPLC analysis
| 528.463 | 2.68264 | 133.39 | 0.409091 |
CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(OC)ccc2c1=O
| -4.236572 |
CHEMBL1093726
|
Solubility of the compound at pH 7.4 by UV spectroscopy
| 357.793 | 4.0338 | 68.39 | 0.157895 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)NCc2ccccc2)c1=O)C(=O)C(F)(F)F
| -4.429511 |
CHEMBL282694
|
Aqueous solubility
| 564.586 | 3.234 | 126.37 | 0.269231 |
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nccs2)CC1
| -5.200659 |
CHEMBL4225788
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 474.552 | 5.8606 | 48.47 | 0.333333 |
CC1(C)CCc2[nH]c3ccccc3c(=O)c2C1
| -4.455932 |
CHEMBL1802646
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 227.307 | 3.043 | 32.86 | 0.4 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
| -3.156089 |
CHEMBL8
|
Aqueous solubility of the compound at pH 6.9 by UV spectroscopic analysis
| 331.347 | 1.5833 | 74.57 | 0.411765 |
FC(F)(F)CCc1c[nH]c2ccccc12
| -4.522879 |
CHEMBL3634032
|
Aqueous solubility of the compound at pH 6.5
| 213.202 | 3.6628 | 15.79 | 0.272727 |
NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
| -7.044643 |
CHEMBL3596591
|
Aqueous solubility of compound at pH 6.8
| 443.305 | 5.4914 | 63.4 | 0.130435 |
O=C(c1cc(O)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
| -3.718985 |
CHEMBL5203058
|
Solubility of the compound in deionized water
| 293.206 | 2.0817 | 120.9 | 0 |
O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(OC(F)(F)F)cc1
| -4.44654 |
CHEMBL4780781
|
Aqueous solubility of compound at pH 7.4
| 419.403 | 4.2499 | 56.59 | 0.333333 |
CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(Cc6cccnc6)c5)cc43)sc2C(=O)N1
| -4.431798 |
CHEMBL496541
|
Solubility in pH 7.4 buffer
| 472.574 | 4.0449 | 85.17 | 0.28 |
O=[N+]([O-])c1cc(CNCP(=O)(O)O)c2nc(O)c(O)nc2c1
| -1.699224 |
CHEMBL84775
|
Solubility of the compound at pH 7.4
| 330.193 | 0.174 | 178.94 | 0.2 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C
| -5.30103 |
CHEMBL2409178
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 379.399 | 3.3248 | 107.14 | 0.263158 |
NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCC(=O)O)s1
| -1.207608 |
CHEMBL286108
|
Solubility in chloroform buffer at pH 7.4
| 366.381 | -2.6955 | 193.47 | 0.444444 |
CCCNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
| -4.362243 |
CHEMBL198742
|
Solubility in water at pH 7.4
| 368.437 | 2.5593 | 92.43 | 0.4 |
Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ncccc34)CC2)n1C
| -3.416801 |
CHEMBL5176615
|
Aqueous solubility of the compound at pH 7.4
| 388.475 | 2.44042 | 70.05 | 0.318182 |
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(N)=O)cc3OC(F)(F)F)nc1-2
| -6 |
CHEMBL1808339
|
Solubility of the compound at pH 7
| 579.583 | 5.0939 | 137.05 | 0.275862 |
O=C1C=C(/C=C/c2ccc(O)cc2)N(CCO)C(c2ccc(O)cc2)C1
| -4.524329 |
CHEMBL3972116
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method
| 351.402 | 3.0033 | 81 | 0.190476 |
CCOC(=O)c1c(-c2cccc(Oc3ccccc3)c2)[nH]c2cc(OC)c(F)cc2c1=O
| -5.366532 |
CHEMBL2170884
|
Solubility of the compound at pH 7.4 by UV spectroscopy
| 433.435 | 5.3118 | 77.62 | 0.12 |
CSCC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -4.471299 |
CHEMBL3397374
|
Aqueous solubility of the compound by HPLC method
| 448.448 | 2.5951 | 96.65 | 0.4375 |
CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccnc(Cl)c3)n2)CC1
| -4.334328 |
CHEMBL496507
|
Aqueous solubility at pH 7.4
| 471.392 | 3.9462 | 97.03 | 0.304348 |
Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cccc(C#N)c1
| -5.583689 |
CHEMBL603196
|
Aqueous solubility of the compound
| 383.433 | 1.4663 | 137.11 | 0.111111 |
CC(=O)O.Cc1cc2cn3c4ccc(O)cc4[nH]c(=N)c3c2cc1C
| -2.008774 |
CHEMBL3416401
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 337.379 | 3.46661 | 101.58 | 0.157895 |
O=C(NOCc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1
| -4.311331 |
CHEMBL380639
|
Aqueous solubility at pH 5
| 358.401 | 4.4832 | 79.04 | 0.047619 |
COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)C(C)C
| -3.685843 |
CHEMBL2333498
|
Aqueous solubility of the compound after 24 hrs by HPLC analysis
| 533.625 | 4.5145 | 112.35 | 0.333333 |
CN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
| -5.735701 |
CHEMBL520142
|
Aqueous stability at pH 7.4
| 544.128 | 6.03888 | 73.01 | 0.275862 |
CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O
| -5.721246 |
CHEMBL4288081
|
Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis
| 452.583 | 3.7372 | 130.39 | 0.222222 |
CCCCCCCCn1cc(CN2CCC3(CC2)OCCO3)c2ccc(OC)cc21
| -4.504456 |
CHEMBL4097597
|
Aqueous solubility of compound at pH 7.4 at 25 degC after 24 hrs
| 414.59 | 5.3493 | 35.86 | 0.68 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(OC(F)(F)F)cccc4c3C2)CC1
| -3.920819 |
CHEMBL2163589
|
Aqueous solubility of the compound at pH 7.4
| 474.483 | 3.92998 | 98.22 | 0.541667 |
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C
| -3.045616 |
CHEMBL318340
|
Aqueous solubility (37 degree C)
| 701.994 | 3.9109 | 155.25 | 0.769231 |
O=c1cc(Nc2ccc3c(c2)CCC3)[nH]c(=O)n1CC1CC1
| -4.954766 |
CHEMBL483323
|
Aqueous solubility of the compound
| 297.358 | 2.1789 | 66.89 | 0.411765 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC2(COC2)C1
| -4.209951 |
CHEMBL2425092
|
Aqueous solubility of the compound at 20 degC
| 458.921 | 4.2756 | 68.74 | 0.391304 |
COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(CCO)CC3)cc12
| -4.853872 |
CHEMBL5180640
|
Solubility of the compound in phosphate buffer at pH 7.4
| 369.44 | 3.5493 | 61.38 | 0.380952 |
Cc1cc(NC(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1
| -5.420216 |
CHEMBL1688001
|
Aqueous solubility of compound at pH 7.4
| 345.324 | 5.20602 | 54.02 | 0.111111 |
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccncc1)Cc1ccccc1
| -4.769603 |
CHEMBL439616
|
Solubility at pH 7.4
| 705.966 | 4.7386 | 144.75 | 0.564103 |
O=C(/C=C/c1ccccc1O)CC(=O)/C=C/c1cc(O)ccc1O
| -5.356547 |
CHEMBL4460553
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 324.332 | 3.0583 | 94.83 | 0.052632 |
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)[C@H](CO)C1
| -3.779892 |
CHEMBL1774335
|
Solubility of compound at pH 7
| 532.527 | 1.8295 | 134.66 | 0.416667 |
CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
| -0.959882 |
CHEMBL1957675
|
Solubility of the compound by HPLC analysis
| 397.529 | 4.53462 | 83.56 | 0.263158 |
O=S1(=O)N=C(Nc2cccc(F)c2Cl)Nc2c(O)cc(Cl)cc21
| -3.79588 |
CHEMBL393253
|
Solubility in phosphate buffer at pH 7.4
| 376.196 | 3.4204 | 90.79 | 0 |
CCOP(=O)(OCC)c1ccc(OCCc2cnc3c(c2)C(=O)N(C)c2cccnc2N3CC)c(C)c1
| -5.39794 |
CHEMBL2335860
|
Solubility of the compound at pH 7.4
| 524.558 | 5.04592 | 94.09 | 0.37037 |
C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -5.508638 |
CHEMBL2086693
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 at 25 degC after 24 hrs
| 446.393 | 2.43918 | 117.09 | 0.368421 |
CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12.Cl
| -2.862461 |
CHEMBL4297457
|
Aqueous solubility of the compound at pH 6.5 using crystalline sample
| 364.276 | 4.1118 | 50.42 | 0.333333 |
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
| -3.173551 |
CHEMBL140731
|
Solubility at pH 7.4
| 685.976 | 4.0526 | 135.1 | 0.675676 |
CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C)c(C)c23)C1=O
| -5.982967 |
CHEMBL3904118
|
Solubility of the compound in phosphate buffered saline kept in shaker for 1 hr
| 370.459 | 3.67864 | 75.19 | 0.176471 |
Cc1cc(C)c(C(C)(C)CC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@H](C)c3ccccc3)c3ccccc32)c(OP(=O)([O-])[O-])c1.[Na+].[Na+]
| -1.424455 |
CHEMBL13669
|
Solubility in water was determined
| 823.791 | 1.33294 | 174.99 | 0.27907 |
O=C1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
| -3.929224 |
CHEMBL4467221
|
Aqueous solubility of the compound in water at 2 mg after 24 hrs by HPLC analysis
| 323.304 | 1.8601 | 84.66 | 0.222222 |
CCOc1ccc(-c2cncnc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
| -4.368731 |
CHEMBL5207649
|
Aqueous solubility of compound at pH 7.4 in phosphate buffer incubated overnight by HPLC analysis
| 400.862 | 4.8885 | 62.7 | 0.238095 |
Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
| -4.610834 |
CHEMBL4459320
|
Aqueous solubility of compound
| 447.543 | 4.1416 | 91.99 | 0.173913 |
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