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
|
|---|---|---|---|---|---|---|---|
CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
| -4.221849 |
CHEMBL4636415
|
Equilibrium solubility of the compound in aqueous buffer at pH 6.8 by high-throughput screening assay
| 442.515 | 4.75308 | 105.57 | 0.259259 |
CS(=O)(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -6.30103 |
CHEMBL232626
|
Solubility in water
| 451.957 | 2.6151 | 99.34 | 0.263158 |
COc1cccc2c(C(=O)N3CCN(C)C(C)(C)C3)cn(CC3CCCCC3)c12.Cl
| -2.303462 |
CHEMBL3347371
|
Aqueous solubility of the compound in citrate buffer at pH 5 by shake-flask method
| 434.024 | 4.8182 | 37.71 | 0.625 |
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)n1
| -3.326058 |
CHEMBL214149
|
Solubility at pH 7.4
| 642.732 | 4.3642 | 143.89 | 0.342857 |
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](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)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)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](Cc1cnc[nH]1)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 |
CHEMBL4856338
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,498.18 | -17.52456 | 1,839.12 | 0.635 |
c1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3n3cccc13)c1cccn12
| -1.617443 |
CHEMBL2063629
|
Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis
| 463.589 | 5.1822 | 70.69 | 0.214286 |
CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F
| -5.344266 |
CHEMBL1822068
|
Solubility of the compound at pH 7.4
| 441.872 | 3.163 | 126.07 | 0.235294 |
O=C(c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1)N1CCC(O)C1
| -3.69897 |
CHEMBL4856501
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 541.671 | 4.5495 | 73.63 | 0.375 |
CCCCCCOc1ccc(C(=O)CCN2CCCC2)cc1
| -3.730487 |
CHEMBL553652
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 303.446 | 4.3143 | 29.54 | 0.631579 |
CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)N3CCS(=O)(=O)CC3)CC2)no1
| -4.375691 |
CHEMBL1762429
|
Aqueous solubility of the compound at pH 7.4
| 427.527 | 1.3621 | 116.06 | 0.722222 |
OCCN(CCO)CCCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
| -7.69897 |
CHEMBL163369
|
Aqueous solubility (20 degree C)
| 461.364 | 2.6195 | 106.43 | 0.35 |
COc1ccccc1N1CCCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
| -3.706951 |
CHEMBL4582338
|
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
| 354.454 | 2.374 | 61.46 | 0.5 |
Cc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)NC(=N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
| -4.045757 |
CHEMBL4082470
|
Aqueous solubility of compound in Japanese pharmacopoeia second fluid at pH 6.8 at 130 uM after 20 hrs by HPLC analysis
| 538.489 | -0.57521 | 241.51 | 0.363636 |
COc1ccc2cc3[n+](cc2c1OCC(O)Cn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
| -2.76523 |
CHEMBL5092203
|
Aqueous solubility of the compound in saline
| 577.435 | 0.2763 | 91.74 | 0.25 |
C[C@@H](O[C@H]1CC[C@@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -6.738106 |
CHEMBL385925
|
Solubility in acetate buffer at pH 5
| 492.435 | 5.3306 | 64.35 | 0.434783 |
COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2.[Cl-]
| -3.886011 |
CHEMBL2401879
|
Solubility of the compound in phosphate buffer at pH 7.5 after 20 hrs by UV spectrophotometry
| 664.546 | 2.431 | 105 | 0.272727 |
Cc1ccc(C2=C(c3nn[nH]n3)C(O)=N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
| -2.64902 |
CHEMBL3912712
|
Aqueous solubility of compound at pH 6.5
| 525.453 | 5.95822 | 96.28 | 0.333333 |
COc1ccc(CC(=O)OCCCNC(=O)CCCCC2CCSS2)cc1OC
| -3.603651 |
CHEMBL4756069
|
Solubility of compound in water by HPLC analysis
| 441.615 | 4.0099 | 73.86 | 0.619048 |
COc1ccc(CC(=O)N2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| -4.221849 |
CHEMBL1504080
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 472.564 | 4.8779 | 59.39 | 0.285714 |
Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
| -3.964054 |
CHEMBL562451
|
Solubility at pH 7.4
| 469.488 | 3.09782 | 91.73 | 0.28 |
CCCCCCCCc1ccc(OCC(=O)COc2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
| -4.643202 |
CHEMBL260517
|
Solubility in sodium phosphate buffer at pH 7.4
| 571.67 | 7.0159 | 115.06 | 0.323529 |
O=C(Cn1ccccc1=O)Nc1cc2cccccc-2c1
| -5.1435 |
CHEMBL5204405
|
Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis
| 278.311 | 2.5918 | 51.1 | 0.058824 |
Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
| -3.906578 |
CHEMBL3765818
|
Solubility of compound at pH 7
| 329.363 | 2.6902 | 93.79 | 0.052632 |
C[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)[O-].[Na+]
| -3.141747 |
CHEMBL4440691
|
Solubility of compound in water
| 346.487 | 1.3048 | 60.36 | 0.75 |
CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc(C(C)(C)C)oc23)C1
| -4.385288 |
CHEMBL1270524
|
Solubility in water at pH 6.8
| 388.515 | 4.80428 | 56.3 | 0.416667 |
CCCCCCCCn1cc(CN2CCC(C)CC2)c2c(F)cccc21
| -4.634512 |
CHEMBL4103530
|
Aqueous solubility of compound at pH 7.4 at 25 degC after 24 hrs
| 358.545 | 6.3728 | 8.17 | 0.652174 |
O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
| -5.30103 |
CHEMBL1682819
|
Equilibrium solubility of the compound at pH 7.4
| 272.275 | 3.3699 | 35.53 | 0.1875 |
CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C(F)(F)F)cc1
| -3.744727 |
CHEMBL4090876
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 453.46 | 5.835 | 60.77 | 0.192308 |
O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Cl)N2
| -3.725842 |
CHEMBL231924
|
Solubility in phosphate buffer at pH 7.4
| 368.758 | 2.5361 | 133.93 | 0 |
COc1cncc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1
| -4.564385 |
CHEMBL415020
|
Solubility (buffer pH 4)
| 696.849 | 4.6674 | 155.01 | 0.358974 |
CCn1c(NC(C)C)nc2c(C3CCNCC3)csc2c1=O
| -2.464384 |
CHEMBL3403363
|
Solubility of the compound in phosphate buffer at pH 6.8
| 320.462 | 2.7652 | 58.95 | 0.625 |
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1
| -5.094229 |
CHEMBL3353863
|
Solubility of the compound in pH 7.4 buffer after 16 to 18 hrs by UV spectrophotometry
| 347.846 | 4.233 | 58.37 | 0.444444 |
Cc1ncc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)s1
| -3.920054 |
CHEMBL4857607
|
Equilibrium solubility of compound in buffer at pH 6.8 incubated over night under shaking condition by LC-MS/MS analysis
| 432.571 | 3.12034 | 118.2 | 0.3 |
Cc1c(COC(=O)NC(=N)N)cccc1-c1cnc(N2CCOCC2)nc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
| -4.468521 |
CHEMBL4064461
|
Aqueous solubility of compound in Japanese pharmacopoeia second fluid at pH 6.8 at 130 uM after 20 hrs by HPLC analysis
| 520.499 | -0.71431 | 241.51 | 0.363636 |
CCNC(=O)c1cc2c(N3CCOCC3C3CC3)ccnc2[nH]1
| -3.30103 |
CHEMBL4070624
|
Solubility of the compound in buffer
| 314.389 | 1.9278 | 70.25 | 0.529412 |
CC(=O)N1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
| -2.407224 |
CHEMBL1632455
|
Solubility in sodium phosphate buffer at 0.1 M pH 7.4 at 25 degC
| 454.615 | 3.7099 | 73.91 | 0.692308 |
Cl.Oc1nc2cc3cc(OCCCCc4nnnn4C4CCNCC4)ccc3[nH]c-2n1
| -1.949319 |
CHEMBL1203045
|
Aqueous solubility
| 444.927 | 2.5028 | 126.66 | 0.45 |
CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -6.537602 |
CHEMBL395707
|
Solubility in water
| 419.959 | 3.9335 | 65.2 | 0.263158 |
CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(F)cc3F)c2)c2c(N)ncnc21
| -4.866461 |
CHEMBL4748010
|
Aqueous solubility of compound in pH 6.5
| 450.449 | 3.6798 | 115.79 | 0.173913 |
CN(CCN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3)S(C)(=O)=O
| -4.769551 |
CHEMBL4096025
|
Aqueous solubility of the compound at pH 7
| 579.05 | 1.9748 | 120.23 | 0.5 |
COc1ccccc1NC(=O)c1c(N)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
| -5.811329 |
CHEMBL4059914
|
Aqueous solubility in water after 24 to 72 hrs by HPLC based shake flask method
| 427.438 | 3.2707 | 141.63 | 0.05 |
CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
| -2.779201 |
CHEMBL441472
|
Aqueous solubility of the compound
| 372.9 | 4.3866 | 48.47 | 0.4 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2
| -3.311183 |
CHEMBL4570398
|
Aqueous solubility of the compound at pH at 2 by HPLC analysis
| 456.55 | 4.25912 | 96.19 | 0.384615 |
Nc1ccc(Oc2ccccc2)cc1
| -0.080181 |
CHEMBL249550
|
Solubility in water
| 185.226 | 3.0611 | 35.25 | 0 |
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2CC2CC2)no1
| -3.423089 |
CHEMBL3353867
|
Solubility of the compound in pH 7.4 buffer after 16 to 18 hrs by UV spectrophotometry
| 291.395 | 2.785 | 58.37 | 0.75 |
N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
| -5.376751 |
CHEMBL1834984
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 450.542 | 5.01778 | 79.2 | 0.214286 |
O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
| -3.374575 |
CHEMBL4458575
|
Aqueous solubility of the compound at pH 6.5
| 542.514 | 5.2975 | 125.72 | 0.333333 |
Cc1cc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)on1
| -4.946922 |
CHEMBL4177159
|
Aqueous solubility of the compound
| 387.443 | 4.17342 | 76.31 | 0.227273 |
S=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
| -4 |
CHEMBL4127060
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 496.764 | 8.4311 | 24.06 | 0.606061 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NCc2ccncc2)c1=O)C(=O)C(F)(F)F
| -3.577754 |
CHEMBL278222
|
Aqueous solubility
| 529.519 | 3.5042 | 122.19 | 0.269231 |
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO
| -4.853872 |
CHEMBL233035
|
Solubility in water
| 446.916 | 1.679 | 114.53 | 0.25 |
COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
| -5.09691 |
CHEMBL203009
|
Solubility in phosphate buffer at pH 7.4
| 402.498 | 5.0309 | 76.14 | 0.291667 |
CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
| -4.341989 |
CHEMBL3613642
|
Solubility of the compound at pH 7.4
| 500.499 | 3.5806 | 112.86 | 0.380952 |
COc1ccccc1/C=C/C=C/C(=O)c1ccccc1Cl
| -4.499904 |
CHEMBL4084747
|
Aqueous solubility of the compound in water at 1 mg exposed to ultrasound for 1 hr measured after 30 mins by UV-spectrophotometric method
| 298.769 | 4.8009 | 26.3 | 0.055556 |
COCCN(CC(C)C)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12
| -5.060481 |
CHEMBL2160173
|
Aqueous solubility of the compound in Dulbecco's phosphate-buffered saline at pH 7.4 by high-throughput HPLC method
| 482.621 | 5.49122 | 62.28 | 0.464286 |
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)N5CCNCC5)c4)c3)nn2CCCN2CCSCC2)C1
| -4.180456 |
CHEMBL2312663
|
Equilibrium solubility in pH 7.0 phosphate buffer by LC/MS method
| 666.679 | 4.1778 | 99.73 | 0.424242 |
CCNC(=O)C(N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1
| -3.967772 |
CHEMBL251724
|
Aqueous solubility in sodium phosphate buffer at pH 6.5
| 408.531 | 2.96702 | 97.34 | 0.285714 |
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21
| -5.380146 |
CHEMBL4212531
|
Solubility of the compound in pH 6.5 buffer after 18 hrs by HPLC analysis
| 479.928 | 2.5965 | 148.91 | 0.217391 |
CN(CCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nsc2nccn12
| -5.039944 |
CHEMBL190022
|
Solubility at pH 7.4 was determined
| 438.535 | 2.6741 | 122.74 | 0.411765 |
C[C@@H](OC[C@@]1(c2ccc(F)cc2)CN(C)C(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| -5.522879 |
CHEMBL382771
|
Solubility in pH 7.4 buffer
| 464.381 | 5.4914 | 41.57 | 0.380952 |
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3C#N)nc21
| -4.346787 |
CHEMBL3764057
|
Solubility of compound at pH 7
| 320.396 | 3.31978 | 63.61 | 0.315789 |
CC(=O)Nc1cccc(Nc2ncc3ccccc3n2)c1
| -4 |
CHEMBL4211961
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 278.315 | 3.3318 | 66.91 | 0.0625 |
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc32)c(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -3.958607 |
CHEMBL4216982
|
Aqueous solubility in pH 5.5 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 620.662 | 3.97564 | 177.69 | 0.171429 |
COC(=O)C(c1ccccc1)C1CCCCN1
| -3.386158 |
CHEMBL796
|
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
| 233.311 | 2.0853 | 38.33 | 0.5 |
N#Cc1c(O)nc(Sc2ccccc2Cl)c2c1CCCC2
| -5.500803 |
CHEMBL1911687
|
Aqueous solubility of the compound
| 316.813 | 4.34228 | 56.91 | 0.25 |
Cc1cc(C(=O)N(C)C)nn1-c1nc(-c2ccc(F)cc2)cc(=O)[nH]1
| -4.187087 |
CHEMBL4795463
|
Aqueous solubility of compound at pH 7.4
| 341.346 | 1.77192 | 83.88 | 0.176471 |
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1
| -5.69897 |
CHEMBL233656
|
Solubility in water
| 383.835 | 2.5013 | 85.43 | 0.2 |
CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
| -3.793174 |
CHEMBL3736320
|
Solubility of compound at 37 degC incubated for 24 hrs by HPLC method
| 464.451 | 4.6603 | 98.72 | 0.166667 |
CC1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CCOCC2)=C1c1ncco1
| -3.223019 |
CHEMBL4513853
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 439.516 | 3.2789 | 75.78 | 0.318182 |
CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1
| -3.899629 |
CHEMBL2204791
|
Aqueous solubility of the compound
| 279.365 | 3.36242 | 68.02 | 0.461538 |
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)c(N)c2)cc1.Cl.Cl
| -5.317426 |
CHEMBL3215664
|
Solubility of the compound in Caco2 transport buffer
| 415.39 | 4.1189 | 93.17 | 0.222222 |
CN(C)C(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL501433
|
Aqueous solubility of the compound
| 616.684 | 2.9535 | 124.17 | 0.461538 |
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
| -5.978811 |
CHEMBL708
|
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
| 412.946 | 3.809 | 48.47 | 0.333333 |
CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1
| -3.086186 |
CHEMBL4063616
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 385.463 | 4.8162 | 60.77 | 0.16 |
COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
| -4.425516 |
CHEMBL3747691
|
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 |
CC(C)OC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
| -3.939302 |
CHEMBL3426153
|
Solubility of the compound at pH 7
| 407.47 | 3.59058 | 92.52 | 0.391304 |
CCCOc1ccc2c3cc[n+](CC)c(C)c3n(CCC)c2c1.[Br-]
| -3.352519 |
CHEMBL3415678
|
Aqueous solubility of the compound
| 391.353 | 1.61312 | 18.04 | 0.45 |
Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
| -6.47237 |
CHEMBL5077865
|
Solubility of compound in at pH 7.4 at 1 mg/ml using crystalline form of sample incubated for 24 hrs by HPLC MS analysis
| 624.745 | 3.05172 | 143.06 | 0.448276 |
Cn1nc(-c2ccc(Cl)cc2)s/c1=N\c1ccc(F)c(C(=O)O)c1
| -3.399496 |
CHEMBL182574
|
Solubility at pH 7.4
| 363.801 | 3.8717 | 67.48 | 0.0625 |
COCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
| -3.283191 |
CHEMBL371950
|
Solubility in water at pH 7.4
| 441.488 | 0.9119 | 130.76 | 0.409091 |
COc1cccc2c1[C@]1(CC2)NC(=O)c2c3c(c(O)c(=O)n21)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
| -5.30103 |
CHEMBL4068089
|
Aqueous solubility of the compound at pH 7
| 509.921 | 2.9442 | 100.87 | 0.269231 |
CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)cnc32)no1
| -4.60206 |
CHEMBL3810154
|
Aqueous solubility of the compound at pH 6.8
| 419.445 | 3.5875 | 119.99 | 0.285714 |
CC(C)CCN1CCC(COc2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)c(F)c2)CC1
| -3.810781 |
CHEMBL2381906
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 562.73 | 8.0914 | 75.72 | 0.454545 |
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12
| -7.880117 |
CHEMBL135339
|
Aqueous solubility of the compound in crystalline form at pH 6.5
| 379.391 | 2.4743 | 73.48 | 0.190476 |
COC1(C(=N)/C=C(\O)OCc2ccc3ccccc3c2)CCOCC1
| -4.30103 |
CHEMBL148894
|
Aqueous solubility was determined
| 341.407 | 3.97117 | 71.77 | 0.35 |
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C(O)C(F)(F)F
| -5.421305 |
CHEMBL3780934
|
Solubility of the compound in water at room temperature after 15 mins by HPLC analysis
| 369.346 | 2.1594 | 122.38 | 0.090909 |
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
| -4 |
CHEMBL2069518
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 7.4
| 371.521 | 5.0735 | 55.73 | 0.782609 |
CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
| -6 |
CHEMBL3261331
|
Solubility of the compound at pH 7.4
| 435.227 | 2.09828 | 146.52 | 0.176471 |
O=C1NCc2cc(C#Cc3ccccc3)ccc21
| -5.154902 |
CHEMBL1682798
|
Equilibrium solubility of the compound at pH 7.4
| 233.27 | 2.3298 | 29.1 | 0.0625 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2cccc(C(F)(F)F)c2)cc1
| -2.387216 |
CHEMBL1766607
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 419.399 | 3.97292 | 77.84 | 0.272727 |
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1
| -5.744727 |
CHEMBL3358006
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 530.504 | 2.8562 | 114.55 | 0.428571 |
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.Cc1ccc(S(=O)(=O)O)cc1
| -5.054832 |
CHEMBL5093764
|
Water solubility of compound at pH 7 at 0.1 to 10 mg by HPLC-UV analysis
| 680.743 | 5.73898 | 190.92 | 0.2 |
Cc1ccc(Oc2cc(C)c3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
| -5.11547 |
CHEMBL4749151
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 417.465 | 4.96306 | 86.47 | 0.208333 |
O=Cc1ccc2nc3n(c(=O)c2c1)-c1ccc(F)cc1C3=O
| -5.533196 |
CHEMBL4643029
|
Solubility of compound in water
| 294.241 | 1.8817 | 69.03 | 0 |
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1.[Na+]
| -6.585027 |
CHEMBL2171012
|
Solubility of the compound at pH 7.4
| 548.468 | 2.49602 | 81.02 | 0.458333 |
N#Cc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)CN2
| -3.717941 |
CHEMBL4438002
|
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
| 361.449 | 2.48408 | 84.81 | 0.47619 |
Cc1cc(C)c(NC(=O)c2c(-c3ccc(Cl)cc3)noc2N2CCOCC2)c(C)c1
| -5.675081 |
CHEMBL4439182
|
Aqueous solubility of compound at pH 6.8 by UV absorbance method
| 425.916 | 5.00916 | 67.6 | 0.304348 |
COc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
| -5.958607 |
CHEMBL4543802
|
Aqueous solubility of the compound in pH 7.2 phosphate buffered saline
| 516.594 | 5.0298 | 98.19 | 0.366667 |
COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2Cl)cc1O
| -0.444595 |
CHEMBL2333161
|
Aqueous solubility of the compound in water after 2 days by HPLC analysis
| 642.994 | -0.4363 | 238.2 | 0.464286 |
C[C@@H]1CN(c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)[C@H](C)CO1
| -3.606826 |
CHEMBL248097
|
Aqueous solubility of the compound
| 404.414 | 2.3032 | 77.32 | 0.5 |
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