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
|
|---|---|---|---|---|---|---|---|
Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
| -4.036212 |
CHEMBL4554389
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis
| 391.475 | 3.74642 | 92.67 | 0.363636 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CC[C@H](CC(=O)O)C(=O)O)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
| -1.924313 |
CHEMBL2063691
|
Aqueous solubility of the compound at pH 7.4 by RP-HPLC analysis
| 1,268.499 | 7.20622 | 368.89 | 0.314815 |
Clc1cnc2[nH]c(N3CCN(c4cnc(Cl)c(Cl)c4)CC3)nc2c1
| -5.79588 |
CHEMBL4778701
|
Aqueous solubility of compound at pH 6.5 by nephelometry
| 383.67 | 3.6397 | 60.94 | 0.266667 |
OC[C@H](Cc1c[nH]cn1)Nc1nccc(-c2ccc3ccccc3c2)n1
| -3.725417 |
CHEMBL595986
|
Aqueous solubility of the compound
| 345.406 | 3.0354 | 86.72 | 0.15 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
| -4.276655 |
CHEMBL227875
|
Solubility in water at pH 7 at 20 degC
| 359.26 | 2.6677 | 88.65 | 0.357143 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCCN3)oc2ccccc12
| -3.269387 |
CHEMBL576646
|
Aqueous solubility at pH 7.4
| 390.487 | 3.71322 | 70.4 | 0.304348 |
C[C@H]1[C@H]2C[C@H](CN2)N1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C(C)(C)C.Cl
| -2.48986 |
CHEMBL543855
|
Solubility (water, 22C, pH 7.2)
| 410.877 | 2.3496 | 87.46 | 0.526316 |
CN(C)CCN1CCN(C(=O)N2C[C@H](c3ccc(Cl)c(Cl)c3)[C@@H](N(C)Cc3ccc(C(F)(F)F)c(F)c3)C2)CC1
| -3.086805 |
CHEMBL1269871
|
Aqueous solubility of the compound
| 604.52 | 5.3503 | 33.27 | 0.535714 |
CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
| -4.263462 |
CHEMBL516479
|
Solubility of compound at pH 7.4
| 458.566 | 3.2262 | 100.88 | 0.346154 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
| -3.790648 |
CHEMBL4750425
|
Solubility in sodium phosphate buffer at pH 3 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 401.385 | 2.7342 | 79.9 | 0.555556 |
Cc1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -4.43894 |
CHEMBL351795
|
Solubility (buffer pH 7.4)
| 686.879 | 5.02872 | 145.78 | 0.378378 |
Cl.O=C1Cc2c(-c3ccccc3)cc(-c3ccc(OCCCCN4CCOCC4)c(Cl)c3)nc2-c2ccccc2N1
| -5.072287 |
CHEMBL541387
|
Solubility in phosphate buffer at pH 4.5
| 590.551 | 7.1436 | 63.69 | 0.272727 |
CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2c1
| -8 |
CHEMBL4648818
|
Aqueous solubility of the compound in pH 4.5 phosphate buffered saline
| 522.609 | 5.7326 | 114.05 | 0.2 |
O=C1/C(=C/c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
| -5.588121 |
CHEMBL1089424
|
Aqueous solubility at pH 7.4
| 387.366 | 5.0014 | 82.55 | 0 |
N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
| -3.345123 |
CHEMBL4530083
|
Solubility of the compound in pH 8 Britton-Robinson buffer at 24 hrs
| 398.47 | 3.94687 | 112.7 | 0.086957 |
Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3ccccc3C(N)=O)nn12
| -4.085128 |
CHEMBL4743427
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 incubated for 2 hrs
| 372.388 | 2.45092 | 115.27 | 0.05 |
CCCCNc1nc(N2CC(=O)Nc3cc(OC)ccc32)c2ccccc2n1
| -5.449752 |
CHEMBL4068363
|
Aqueous solubility of the compound at pH 7.4 by HPLC-UV method
| 377.448 | 3.9406 | 79.38 | 0.285714 |
CCCN(C)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
| -4.075721 |
CHEMBL4636865
|
Solubility of the compound at pH 7
| 619.515 | 4.3287 | 128.7 | 0.5 |
Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
| -4.114415 |
CHEMBL4164423
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 403.438 | 4.65464 | 86.47 | 0.173913 |
Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1
| -6.428821 |
CHEMBL1863429
|
Solubility of the compound in water at pH 5 at 20 degC
| 324.793 | 2.0381 | 78.99 | 0.230769 |
COc1ccc2cc3[n+](cc2c1OCC(O)Cn1cnc([N+](=O)[O-])c1)CCc1cc2c(cc1-3)OCO2.[Br-]
| -3.028724 |
CHEMBL5089127
|
Aqueous solubility of the compound in saline
| 571.384 | -0.3637 | 121.99 | 0.28 |
CCc1nc(C(N)=O)c(Nc2cccc(S(C)(=O)=O)c2)nc1N[C@H]1CC[C@H](O)CC1
| -5.958607 |
CHEMBL3687188
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid measured after 20 hrs by HPLC analysis
| 433.534 | 2.0004 | 147.3 | 0.45 |
COC1(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)[C@H]2CC[C@H]1CNC2
| -5.781081 |
CHEMBL5079780
|
Aqueous solubility of the compound at pH 7.4
| 531.574 | 7.3619 | 58.56 | 0.28125 |
C=C(C[N+]1(C)CCN(c2ccc(/C=C/C(=O)/C=C(O)/C=C/c3ccc(N4CC[N+](C)(CC(=C)C(=O)N(C)C)CC4)cc3)cc2)CC1)C(=O)N(C)C.[Br-].[Br-]
| -2.932852 |
CHEMBL3739436
|
Aqueous solubility of compound
| 856.745 | -1.7458 | 84.4 | 0.390244 |
O=c1ccc2cnc3ccc(-c4cccnc4F)cc3c2n1-c1cccc(C(F)(F)F)c1
| -4.869491 |
CHEMBL4562378
|
Aqueous solubility of the compound
| 435.38 | 5.7588 | 47.78 | 0.041667 |
O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cn1
| -4.213022 |
CHEMBL2147101
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectrometry
| 358.31 | 1.8117 | 120.3 | 0.3125 |
COc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1.Cl
| -1.241908 |
CHEMBL3814865
|
Aqueous solubility of the compound by HPLC method
| 343.854 | 5.0084 | 25.61 | 0.2 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(Cl)cc3)ccc12
| -4.838632 |
CHEMBL1834712
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 465.956 | 6.42 | 55.41 | 0.192308 |
c1cn2cc(-c3cnc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
| -6 |
CHEMBL4634466
|
Solubility of compound at pH 7.4
| 467.537 | 2.932 | 99.5 | 0.28 |
O=C1CN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1
| -4.638272 |
CHEMBL5203589
|
Solubility of the compound in phosphate buffer by high throughput method
| 446.385 | 2.7781 | 93.65 | 0.238095 |
O=C(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL590306
|
Aqueous solubility of the compound
| 520.551 | 2.7556 | 120.85 | 0.380952 |
CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
| -4.077248 |
CHEMBL347802
|
Solubility (buffer pH 4)
| 692.908 | 5.2707 | 145.78 | 0.4 |
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
| -5.58122 |
CHEMBL42126
|
Solubility of the compound in 0.067 M phosphate buffer at pH 7.4
| 381.259 | 4.9707 | 60.45 | 0.333333 |
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
| -5.436056 |
CHEMBL539697
|
Aqueous solubility of the compound at pH 6.3
| 627.746 | 5.81227 | 151.53 | 0.352941 |
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1
| -3.493584 |
CHEMBL1210208
|
Solubility of the compound in 50 mM phosphate buffer at pH 6.5 by lyophilisation solubility assay
| 473.617 | 5.24882 | 63.69 | 0.37931 |
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](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)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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4860327
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,399.003 | -18.51773 | 1,793.95 | 0.639175 |
CN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
| -4.506807 |
CHEMBL293206
|
Solubility was measured in 50 mM phosphate buffer at pH 7.4
| 276.252 | 0.9371 | 112.62 | 0.333333 |
c1ccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)cc1
| -6.221849 |
CHEMBL4453311
|
Equilibrium solubility of the compound in pH 7.4 phosphate buffer saline at 1 mg sonicated for 1 hr followed by 6 hrs incubation by shake flask method
| 411.509 | 4.8221 | 62.31 | 0.2 |
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccc(Cl)cc3)c(O)cc(O)c12
| -4.004365 |
CHEMBL3354452
|
Aqueous solubility of the compound at 1 mM by UV spectroscopic assay
| 469.877 | 3.9737 | 143.39 | 0.125 |
COc1cc(-c2c3c4cc(OC)c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)ccc1O
| -9.431798 |
CHEMBL4747463
|
Aqueous solubility of compound in deionized water by HPLC-HRMS analysis
| 661.616 | 2.6348 | 202.15 | 0.264706 |
COc1ccc(CC(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
| -4.424112 |
CHEMBL1630815
|
Solubility of the compound in pH 4.0 buffer solution
| 374.396 | 3.337 | 85.36 | 0.090909 |
Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)N(CCCCC(=O)O)[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
| -2.639882 |
CHEMBL4472848
|
Aqueous solubility of the compound at 20 mg/ml after 24 hrs RP-HPLC based shake flask method
| 1,483.751 | 7.74552 | 425.63 | 0.343284 |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)C[C@@H](O)C(=O)[O-])[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.[Na+]
| -3.183474 |
CHEMBL396895
|
Solubility in water
| 945.944 | -1.6846 | 290.88 | 0.553191 |
NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(NC(=O)Cc4ccccc4)cc2CC3)cc1
| -4.732008 |
CHEMBL1085121
|
Aqueous solubility in at pH 7.4
| 485.569 | 3.8144 | 127.07 | 0.115385 |
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(C3CC3)nc2c1C#N
| -4.587148 |
CHEMBL1271032
|
Solubility in water at pH 6.8
| 386.499 | 4.6926 | 56.3 | 0.416667 |
N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c4ncccc34)c2=O)c1
| -6.348098 |
CHEMBL3115363
|
Aqueous solubility of the compound
| 445.788 | 4.50408 | 96.59 | 0.1 |
COc1cc(C(=O)N[C@H]2CCCN(Cc3ccc(Br)cc3)C2)ccc1-n1cnc(C)c1
| -4.781226 |
CHEMBL3098197
|
Aqueous solubility of the compound at pH 7.4
| 483.41 | 4.34622 | 59.39 | 0.333333 |
CCOC(=O)c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1
| -4.39794 |
CHEMBL4845682
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 507.638 | 5.25198 | 83.18 | 0.322581 |
Cc1ncc([N+](=O)[O-])n1CC(O)Cn1cc(C(=O)O)c(=O)c2cc(F)cc(F)c21
| -2.855123 |
CHEMBL3334879
|
Aqueous solubility of the compound by UV-spectrophotometry
| 408.317 | 1.45212 | 140.49 | 0.235294 |
O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
| -6.311715 |
CHEMBL414850
|
Solubility at pH 7.4 by equilibrium solubility assay
| 430.461 | 2.3345 | 112.49 | 0.25 |
Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O
| -4.823909 |
CHEMBL4101264
|
Aqueous solubility of the compound in phosphate-buffered saline at pH 7.2 after 1 to 24 hrs
| 360.381 | 4.95234 | 57.53 | 0.105263 |
NCCCC[C@H](N)C(=O)Oc1ccccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
| -3.358526 |
CHEMBL5074937
|
Solubility in water
| 556.066 | 4.9625 | 128.5 | 0.193548 |
CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1
| -3.154902 |
CHEMBL346522
|
Solubility in 0.1 M phosphate buffer (pH 7.0) at room temperature.
| 412.921 | 3.6733 | 74.59 | 0.318182 |
COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
| -1.768408 |
CHEMBL306645
|
Aqueous solubility of the compound at pH 5
| 586.689 | 4.44182 | 98.49 | 0.424242 |
CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
| -3.747147 |
CHEMBL2443044
|
Solubility of the compound in neutral buffer at pH 7
| 454.439 | 3.2773 | 151.2 | 0.272727 |
C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
| -3.767004 |
CHEMBL590850
|
Solubility of the compound in phosphate buffer at pH 7.2
| 526.593 | 5.6563 | 126.46 | 0.266667 |
CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)n2)c1
| -4.154902 |
CHEMBL3798066
|
Solubility of the compound at pH 7.4 by high throughput assay
| 442.527 | 2.3805 | 116.06 | 0.25 |
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)CC(O)c1cnccn1
| -4.142668 |
CHEMBL247752
|
Aqueous solubility of the compound
| 498.008 | 3.1388 | 100.35 | 0.25 |
CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C)n3)ccc2n1
| -6 |
CHEMBL3753366
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 326.36 | 2.1191 | 107.43 | 0.25 |
CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
| -4.915537 |
CHEMBL254129
|
Aqueous solubility of the compound
| 411.63 | 5.0019 | 41.49 | 0.851852 |
Nc1ccc2c(c1)Cc1ccccc1-2
| -1.314755 |
CHEMBL84472
|
Solubility in water
| 181.238 | 2.84 | 26.02 | 0.076923 |
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
| -3.911864 |
CHEMBL3400927
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 840.12 | 3.4687 | 215.14 | 0.711111 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
| -7.04036 |
CHEMBL3929927
|
Solubility in phosphate buffer at pH7
| 548.694 | 4.69602 | 134.23 | 0.296296 |
Cc1cc(C)n(-c2nc(-c3ccc(F)cc3)c(C#N)c(=O)[nH]2)n1
| -4.522879 |
CHEMBL4777847
|
Aqueous solubility of compound at pH 7.4
| 309.304 | 2.25022 | 87.36 | 0.125 |
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](CCC(=O)O)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)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 |
CHEMBL4853852
|
Solubility of the compound in lactate at pH 4 by UPLC analysis
| 4,457.035 | -18.17663 | 1,831.59 | 0.624365 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
| -4.346787 |
CHEMBL2151821
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 after 16 hrs by HPLC analysis
| 332.335 | 0.9268 | 87.32 | 0.3125 |
COCCOc1ccc(C2CN(NS(C)(=O)=O)C(=O)N2CCc2ccc(OC)cc2)cc1
| -3.666102 |
CHEMBL571953
|
Aqueous solubility at pH 7.4 by direct UV method
| 463.556 | 2.206 | 97.41 | 0.409091 |
CCN(Cc1csc(C(C)C)n1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(C)C
| -5.419123 |
CHEMBL345609
|
Solubility (buffer pH 7.4)
| 734.989 | 6.2953 | 145.78 | 0.447368 |
CC(C)(C)c1nc(-c2ccc[nH]2)c2c(N)c(C#N)c(N)nc2n1
| -4.30103 |
CHEMBL3634882
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 307.361 | 2.35348 | 130.29 | 0.25 |
O=C(CC(c1ccccc1)c1ccccc1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
| -6.490543 |
CHEMBL599403
|
Aqueous solubility at pH 7.4
| 495.066 | 6.7958 | 23.55 | 0.21875 |
Cc1c(Cl)nc(OC[C@H]2C[C@@H]2c2ccccn2)nc1NCc1cnn(C)c1
| -3.790485 |
CHEMBL3665949
|
Aqueous solubility of the compound at pH 7
| 384.871 | 3.36152 | 77.75 | 0.368421 |
Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1
| -3.83772 |
CHEMBL2057803
|
Aqueous solubility of the compound at pH 7.4
| 412.925 | 3.16832 | 59.31 | 0.47619 |
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](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)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
| -3.962574 |
CHEMBL4847968
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,479.133 | -16.82203 | 1,805.9 | 0.625 |
CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
| -1.560193 |
CHEMBL270444
|
Solubility at pH 7.4 in 98% saline
| 653.831 | 6.5155 | 99.15 | 0.3 |
C=CC(=O)N1CCC(Cn2nc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
| -4.609003 |
CHEMBL4760364
|
Aqueous solubility of compound at 1 mg
| 406.446 | 2.2288 | 108.39 | 0.333333 |
COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
| -1.824871 |
CHEMBL315013
|
Aqueous solubility
| 534.516 | 1.913 | 55.76 | 0.423077 |
CC(NC(=O)Nc1ccccc1F)C12CC3CC(CC(C3)C1)C2
| -4.259637 |
CHEMBL4632403
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 316.42 | 4.5521 | 41.13 | 0.631579 |
COc1cc(F)ccc1-c1cccc(Cn2ccc3ccc(NC(=O)CC(C)(C)O)cc32)n1
| -1.39795 |
CHEMBL1224612
|
Aqueous solubility of the compound
| 447.51 | 4.9988 | 76.38 | 0.230769 |
COc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C)CC1
| -3.040482 |
CHEMBL481402
|
Equilibrium solubility at pH 7.4 in phosphate buffer
| 501.99 | 3.8947 | 92.95 | 0.36 |
CCCSc1nc(NCc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -6.970616 |
CHEMBL1629809
|
Aqueous solubility of the compound in dimethyl sulfoxide
| 472.445 | 6.574 | 55.63 | 0.26087 |
C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1
| -4 |
CHEMBL3403846
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after overnight incubation by HPLC analysis
| 470.527 | 2.3741 | 122.03 | 0.277778 |
CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -5.153256 |
CHEMBL4090317
|
Aqueous solubility of compound at 1 mg after 24 hrs by UV/LC-MS analysis
| 600.576 | 5.7038 | 79.62 | 0.357143 |
COc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)ncnc43)[C@@H](OC(=O)c3ccc(OC)cc3)[C@@H]2O)cc1
| -5.221849 |
CHEMBL157019
|
Solubility (phosphate buffered saline)
| 550.524 | 2.193 | 153.35 | 0.296296 |
OC1CCc2c(Cl)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
| -4.191714 |
CHEMBL258056
|
Solubility in phosphate buffered saline at pH 7.4
| 419.834 | 5.409 | 58.04 | 0.238095 |
CC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
| -3.007362 |
CHEMBL3335385
|
Solubility of the compound at pH 7
| 570.591 | 6.721 | 84.31 | 0.344828 |
Cc1cccc2c(=O)c3c([nH]c12)CCC(C)(C)C3
| -4.420216 |
CHEMBL1802651
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 241.334 | 3.35142 | 32.86 | 0.4375 |
N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
| -3.192721 |
CHEMBL1773781
|
Solubility of the compound at pH 7.4 after 24 hrs
| 302.359 | 2.41778 | 83.02 | 0.428571 |
COc1ccc(C(=O)N(Cc2cn(-c3ccccc3)nn2)C2CCCCC2)cc1
| -4.144449 |
CHEMBL1835896
|
Aqueous solubility of compound by chemiluminescent nitrogen detection analysis
| 390.487 | 4.251 | 60.25 | 0.347826 |
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
| -4.309804 |
CHEMBL126
|
Solubility of compound at pH 7.4 by HPLC analysis
| 337.351 | 1.1236 | 71.11 | 0.5 |
CC(C)n1nc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
| -4.958607 |
CHEMBL5204473
|
Solubility of the compound in phosphate buffer at pH 7.4
| 422.533 | 2.6351 | 87.12 | 0.478261 |
Cc1ccc2[nH]c3c(c(=O)c2c1)CCCC3
| -4.356547 |
CHEMBL1802887
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 213.28 | 2.71532 | 32.86 | 0.357143 |
CCCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1
| -4.044126 |
CHEMBL495617
|
Aqueous stability at pH 7.4 after 18 hrs
| 553.473 | 6.54648 | 94.69 | 0.333333 |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -1.909761 |
CHEMBL4277773
|
Aqueous solubility of the compound after 1 hrs by HPLC-UV method
| 478.494 | 1.0701 | 136.3 | 0.416667 |
O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1
| -2.280396 |
CHEMBL495727
|
Solubility at pH 7.0
| 381.44 | 2.0691 | 110.96 | 0.421053 |
Cn1cc(C(=O)N2CC3(C2)CN(c2cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c2)C3)cn1
| -4.035037 |
CHEMBL4641359
|
Solubility of the compound in phosphate buffer at pH 6.5 shaken for 2 hrs followed by overnight incubation
| 476.968 | 3.3264 | 74.57 | 0.36 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -4.034721 |
CHEMBL349813
|
Solubility (buffer pH 4)
| 714.933 | 5.8437 | 145.78 | 0.410256 |
CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3ccc(OC)cc3[nH]2)cc1)c1ccccc1
| -4.598599 |
CHEMBL5071793
|
Aqueous solubility of the compound
| 628.773 | 6.9147 | 116.34 | 0.205128 |
CC(C)(C)OC(=O)N1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
| -2.977465 |
CHEMBL1632481
|
Solubility in sodium phosphate buffer at 0.1 M pH 7.4 at 25 degC
| 512.695 | 5.0985 | 83.14 | 0.724138 |
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)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 |
CHEMBL4863929
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,327.92 | -17.52623 | 1,765.19 | 0.625 |
O=C(c1sc(-c2ccccc2O)nc1O)N1CCCO1
| -2.013228 |
CHEMBL5286892
|
Solubility of compound at pH 7.4
| 292.316 | 1.9988 | 82.89 | 0.230769 |
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