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=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1
| -3.066513 |
CHEMBL4754902
|
Solubility of compound in 0.1 M phosphate buffer at pH 7.4 at 25 degC after 24 hrs
| 536.724 | 4.8103 | 67.5 | 0.393939 |
CCCCCCOc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl
| -7.045757 |
CHEMBL556270
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 479.47 | 4.4926 | 66.92 | 0.666667 |
Clc1ccc(-c2ccccc2)cc1
| -2.673613 |
CHEMBL276334
|
Aqueous solubility of the compound in water
| 188.657 | 4.007 | 0 | 0 |
CCCCCCCCCCOc1c(OC)cc(/C=N/Nc2nccs2)c2c1CN1CCc3cc4c(cc3C1C2)OCO4
| -3.986103 |
CHEMBL4177396
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 3 hrs by UV detection assay
| 590.79 | 7.5014 | 77.44 | 0.515152 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2
| -5.09691 |
CHEMBL227875
|
Aqueous solubility of the compound in pH 6.8 buffer
| 359.26 | 2.6677 | 88.65 | 0.357143 |
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
| -4.177493 |
CHEMBL1956285
|
Solubility of compound in FeSSIF at pH 5.8 measured after 5 to 6 hrs by HPLC-UV based analysis
| 415.338 | 5.94542 | 55.11 | 0.214286 |
Nc1nc2c(ncn2COCCO)c(=O)[nH]1
| -2.241994 |
CHEMBL184
|
Solubility of the compound in deionized water at pH 5.5 after overnight incubation by HPLC analysis
| 225.208 | -1.3318 | 119.05 | 0.375 |
Cc1c[nH]c(-c2nc(C(C)(C)C)nc3nc(N)c(C#N)c(N)c23)n1
| -5.30103 |
CHEMBL3632789
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 322.376 | 2.0569 | 143.18 | 0.3125 |
O=C(Nc1nccs1)C(CC1CCCC1)c1ccc(Cl)c(Cl)c1
| -4.868429 |
CHEMBL1094750
|
Aqueous solubility of the compound
| 369.317 | 5.7525 | 41.99 | 0.411765 |
Nc1nnc2n(CCc3ccccc3)c(=O)c3cc(F)ccc3n12
| -5.167225 |
CHEMBL4788810
|
Aqueous solubility of compound
| 323.331 | 2.0082 | 78.21 | 0.117647 |
CCN(CC)CCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2Cl)c1C#N
| -3.69897 |
CHEMBL217912
|
Solubility in phosphate buffer at pH 6.5 at 500 uM
| 420.369 | 4.81486 | 89.73 | 0.315789 |
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccnc12
| -5.044249 |
CHEMBL3105196
|
Aqueous solubility of the amorphous form of compound in phosphate buffer at pH 6.5
| 553.629 | 7.1556 | 69.73 | 0.4 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1
| -6.694649 |
CHEMBL3623282
|
Solubility of compound in neutral buffer
| 445.882 | 3.9207 | 79.82 | 0.285714 |
CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1
| -3.452649 |
CHEMBL213805
|
Solubility in phosphate buffered saline
| 354.453 | 5.1496 | 36.1 | 0.125 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(Cl)cccc21
| -5.30103 |
CHEMBL3112849
|
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
| 374.828 | 1.3917 | 78.53 | 0.388889 |
COc1ccc2c(c1)CCCN2c1cc(C)nc2ccccc12
| -4.97693 |
CHEMBL2420865
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs by HPLC-UV method
| 304.393 | 4.63612 | 25.36 | 0.25 |
CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
| -3.823909 |
CHEMBL3134098
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by LC-UVMS analysis
| 443.859 | 3.2696 | 104.37 | 0.222222 |
O=C1CC(c2ccc(F)c(F)c2)Oc2cc(O)cc(O)c21
| -3 |
CHEMBL3808779
|
Aqueous solubility of compound
| 292.237 | 3.0825 | 66.76 | 0.133333 |
C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
| -5.154902 |
CHEMBL3590110
|
Solubility of the compound in aqueous phosphate buffer at 25 degC at pH 7.4 after 24 hrs
| 300.343 | 2.5101 | 87.74 | 0 |
OC1CCc2c(Br)ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
| -4.780294 |
CHEMBL402637
|
Solubility in phosphate buffered saline at pH 7.4
| 464.285 | 5.5181 | 58.04 | 0.238095 |
C[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)[O-].[Na+]
| -2.906916 |
CHEMBL4546676
|
Solubility of compound in water
| 403.539 | 0.421 | 89.46 | 0.727273 |
COc1cc(/C=C(\C#N)C(=O)OC(C)C)cc(Br)c1O
| -3.841638 |
CHEMBL3393149
|
Solubility in buffer assessed as light scattering
| 340.173 | 3.02188 | 79.55 | 0.285714 |
NC(=O)c1sc(-c2cnc3ccccn23)cc1OCc1ccccc1C(F)(F)F
| -5.920819 |
CHEMBL564431
|
Solubility at pH 7.4
| 417.412 | 4.7595 | 69.62 | 0.1 |
CCNC(=O)CN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(-c3c(N)nc(N)nc3CC)cc21
| -3.746545 |
CHEMBL398811
|
Aqueous solubility at pH 6.5
| 496.518 | 2.9255 | 136.46 | 0.28 |
Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1
| -4.657577 |
CHEMBL1784580
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5
| 281.344 | 3.39102 | 55.11 | 0.071429 |
CN1CCN(C(=O)n2cc(C(=O)c3ccn4c3CS[C@@H]4c3cccnc3)c3ccc(-c4ccc(F)cc4)cc32)CC1
| -3.828287 |
CHEMBL320371
|
Aqueous solubility (pH 7)
| 565.674 | 5.8841 | 63.37 | 0.21875 |
CC1=CC(=O)N(Nc2nc(-c3ccc[nH]3)nc3sc(C)c(C)c23)C1=O
| -6.79588 |
CHEMBL4078075
|
Solubility of the compound in phosphate buffered saline kept in shaker for 1 hr
| 353.407 | 2.94524 | 90.98 | 0.176471 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)Nc1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -1.144098 |
CHEMBL2403893
|
Solubility of the compound at pH 7.2
| 780.344 | 4.9956 | 173.1 | 0.461538 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
| -4.907036 |
CHEMBL1257405
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 371.359 | 3.1077 | 70.67 | 0.529412 |
CC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
| -3.372031 |
CHEMBL153133
|
Solubility in water was determined
| 249.653 | 1.6521 | 63.24 | 0.083333 |
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CC2)nc(-c2ccc(NC(=O)NCCCO)cc2)n1
| -3.90309 |
CHEMBL3410671
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 551.669 | 3.3356 | 133.75 | 0.392857 |
C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F
| -4.556475 |
CHEMBL134962
|
Solubility (buffer pH 7.4)
| 403.36 | 2.642 | 88.56 | 0.2 |
COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C
| -3.769551 |
CHEMBL3109802
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by UV-MS analysis
| 355.398 | 1.22214 | 102.16 | 0.333333 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3=O)c2)c1)c1ccc2c(c1)OCCO2
| -6.79588 |
CHEMBL3666820
|
Solubility of the compound in phosphate buffer at pH 7.4 using liquid sample at 20 degreeC
| 620.609 | 4.122 | 130.01 | 0.3125 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccco3)cc21
| -3.507465 |
CHEMBL319811
|
Aqueous solubility (pH 7)
| 482.565 | 5.6522 | 73.27 | 0.148148 |
CNC(=O)C(N)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
| -3.732828 |
CHEMBL258131
|
Aqueous solubility at pH 7 by HPLC
| 380.473 | 2.9954 | 110.24 | 0.1 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3)nn1)C2
| -4.892234 |
CHEMBL1630574
|
Solubility of the compound in water at pH 7.0 by HPLC
| 421.335 | 3.2449 | 105.2 | 0.277778 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCCO)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| -6.776875 |
CHEMBL424911
|
Aqueous solubility
| 1,196.48 | 6.81432 | 314.52 | 0.326923 |
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
| -3.835647 |
CHEMBL4847968
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,479.133 | -16.82203 | 1,805.9 | 0.625 |
Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cncnc4C)cc(Cl)cc32)cc(C)c1F
| -5.201385 |
CHEMBL4215883
|
Aqueous solubility in pH 6.8 buffer at 1 mg/mL by HPLC/DAD-UV assay
| 476.987 | 4.66896 | 58.87 | 0.346154 |
O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2ccncn2)CC1
| -5.265337 |
CHEMBL1645010
|
Aqueous solubility of the compound
| 368.44 | 2.8388 | 49.33 | 0.173913 |
CCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -5.322891 |
CHEMBL245142
|
Solubility in sodium phosphate buffer at pH 7
| 336.52 | 4.2414 | 50.36 | 0.95 |
O=C1N=C(N(c2ccccc2)c2ccccc2)S/C1=C/c1ccc(N2CCOCC2)cc1
| -7.644986 |
CHEMBL3402013
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 441.556 | 5.3318 | 45.14 | 0.153846 |
N#Cc1cccc2c1C1(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC1)C(=O)N2
| -4.850255 |
CHEMBL4462707
|
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
| 375.432 | 2.01068 | 101.88 | 0.428571 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccnc3)cc1)C2
| -4.084576 |
CHEMBL1632249
|
Solubility of the compound in water at pH 7.0 by HPLC
| 352.35 | 2.8311 | 92.31 | 0.222222 |
COc1ccc2c(c1)C1CC1(C(=O)N1CCN(C(=O)N(C)C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| -4.584122 |
CHEMBL3126656
|
Solubility of the compound in amorphous form in phosphate buffer at pH 6.5
| 690.867 | 4.2139 | 124.5 | 0.527778 |
N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
| -4.175148 |
CHEMBL498222
|
Aqueous stability at pH 7.4 after 18 hrs
| 519.371 | 5.94288 | 104.34 | 0.08 |
C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1
| -3.060481 |
CHEMBL4217549
|
Aqueous solubility of the compound at pH 7.4 phosphate buffer using crystalline sample measured after 24 hrs by LC-UV analysis
| 478.597 | 3.3482 | 115.49 | 0.461538 |
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
| -4.739631 |
CHEMBL2018969
|
Equilibrium solubility of the compound in Britton-Robinson buffer at pH 7 after 24 hrs by HPLC analysis
| 549.074 | 3.996 | 122.55 | 0.25 |
N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
| -4.662175 |
CHEMBL4091165
|
Aqueous equilibrium solubility in citric acid/disodium phosphate buffer at pH 6.8 at 1 uM after 24 hrs by HPLC method
| 413.445 | 2.75098 | 145.22 | 0.285714 |
CN1CCN(C2CCN(c3nccc4[nH]c(C5CCCC5)nc34)CC2)CC1
| -3.769551 |
CHEMBL4777220
|
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
| 368.529 | 2.8317 | 51.29 | 0.714286 |
O=c1[nH]c(N2CCC3(CC2)CNc2cc(Cl)cc(Cl)c23)nc2c1CCCC2
| -4.566415 |
CHEMBL4521982
|
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
| 405.329 | 3.9192 | 61.02 | 0.5 |
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1
| -1.973644 |
CHEMBL1270399
|
Solubility in 20 mM acetate buffer at pH 4.0
| 438.561 | 3.79812 | 96.26 | 0.428571 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2c1COC2.Cl
| -3.493238 |
CHEMBL5290875
|
Aqueous solubility of compound at pH 7 at 0.1 to 10 mg
| 463.9 | 5.6289 | 103.85 | 0.166667 |
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
| -5.229148 |
CHEMBL2086690
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 at 25 degC after 24 hrs
| 420.477 | 2.54378 | 117.09 | 0.428571 |
COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
| -4.357049 |
CHEMBL3126842
|
Solubility of the compound in amorphous form in phosphate buffer at pH 6.5
| 659.853 | 4.6931 | 104.19 | 0.555556 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| -7.262959 |
CHEMBL175691
|
Aqueous solubility of the compound at pH 7
| 366.428 | 4.9891 | 97.42 | 0.090909 |
CC(C)(C(=O)Nc1ccc(N2CCC(N3CCCCC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
| -4.813793 |
CHEMBL1288078
|
Aqueous solubility of the compound
| 508.028 | 6.7298 | 35.58 | 0.518519 |
O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccc(N2CCNCC2)cc1
| -4.438247 |
CHEMBL3401997
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 380.473 | 2.8842 | 76.96 | 0.2 |
O=C(CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
| -2.729571 |
CHEMBL4204310
|
Aqueous solubility of the compound
| 477.486 | 6.0693 | 71.09 | 0.148148 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(OC(F)(F)F)cc3)cn1)C2
| -4.347432 |
CHEMBL1836425
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 467.36 | 3.0035 | 123.66 | 0.315789 |
CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4cccc(F)c4)c(F)c3-2)C1
| -5.006932 |
CHEMBL4277929
|
Aqueous solubility of the compound
| 406.436 | 3.0471 | 61.02 | 0.304348 |
COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12
| -4.30103 |
CHEMBL5173492
|
Solubility of the compound in phosphate buffer at pH 7.4
| 367.424 | 4.1035 | 58.22 | 0.333333 |
O=c1nc2n(CCC3CC3)nc(-c3ccc(C(F)(F)F)cc3)nc-2c(=O)n1CC1CC1
| -4.123205 |
CHEMBL1099271
|
Solubility in aqueous buffer at pH 7.4
| 431.418 | 3.1957 | 82.67 | 0.47619 |
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
| -5.425969 |
CHEMBL368810
|
Solubility of the compound in phosphate buffered saline at pH 6 after 2 hrs by turbidimetric method
| 398.455 | 5.5283 | 93.06 | 0.391304 |
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
| -4.708073 |
CHEMBL3121159
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 714.827 | 5.6942 | 165.41 | 0.3 |
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
| -1.161151 |
CHEMBL483254
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 349.434 | 3.32722 | 77.15 | 0.190476 |
NS(=O)(=O)c1ccc(SCCCO)c(Cl)c1
| -3.002761 |
CHEMBL105607
|
Solubility (buffer pH 7.4)
| 281.786 | 1.4619 | 80.39 | 0.333333 |
CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl
| -7.154902 |
CHEMBL559522
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 404.403 | 5.5708 | 29.54 | 0.631579 |
CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc2n1
| -5.621072 |
CHEMBL571994
|
Aqueous solubility at pH 7.4
| 417.9 | 5.1893 | 78.94 | 0.086957 |
C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C)n1)c1ccccc1
| -3.515896 |
CHEMBL195981
|
Aqueous solubility in rats
| 403.461 | 4.16 | 64.74 | 0.173913 |
CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(C#N)cc3OC)c(C)cc12
| -4.958607 |
CHEMBL2160158
|
Aqueous solubility of the compound in Dulbecco's phosphate-buffered saline at pH 7.4 by high-throughput HPLC method
| 405.498 | 4.9539 | 67.61 | 0.333333 |
C[C@H]1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
| -4.537602 |
CHEMBL3931075
|
Aqueous solubility of the compound at pH 7
| 421.81 | 3.9215 | 63.91 | 0.263158 |
Cc1noc(C)c1Cn1cc(N2C(=O)[C@H](CO)N(Cc3cccc(O)c3)C2=O)cn1
| -2.606425 |
CHEMBL3915586
|
Solubility of the compound in pH 7.1 buffer measured after 24 hrs
| 411.418 | 1.57154 | 124.93 | 0.3 |
O=C(NC1CCCCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -4.744727 |
CHEMBL2443038
|
Solubility of the compound in neutral buffer at pH 7
| 439.424 | 4.5158 | 147.96 | 0.272727 |
CC(C)(C)C(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -4.87917 |
CHEMBL3397375
|
Aqueous solubility of the compound by HPLC method
| 444.435 | 3.2782 | 96.65 | 0.5 |
COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C21CC1
| -4.585027 |
CHEMBL212412
|
Solubility at pH 7.3
| 364.376 | 3.7332 | 62.66 | 0.238095 |
CC(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.337331 |
CHEMBL1818731
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC method
| 434.872 | 4.7907 | 88.13 | 0.318182 |
O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C45CC6CC(CC(Cl)(C6)C4)C5)C3=O)CC2)cc1
| -3.60206 |
CHEMBL4641404
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 500.979 | 4.1958 | 104.22 | 0.615385 |
O=C(O)CCCCc1nc2cc(-c3cc(-c4nc5ccccc5o4)on3)ccc2c(=O)n1-c1ccc(F)cc1
| -4.941601 |
CHEMBL3125325
|
Solubility of the compound at pH 7
| 524.508 | 5.7854 | 124.25 | 0.137931 |
COc1ccc(CCNCC(O)CNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
| -3.69897 |
CHEMBL4862830
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 448.542 | 3.8374 | 71.34 | 0.269231 |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OCc3cc4ccccc4o3)cn2)o1)C1CCCCC1
| -6.688025 |
CHEMBL576213
|
Solubility of compound at pH 7.4 by high throughput screening
| 487.556 | 5.0915 | 106.6 | 0.321429 |
N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)n2)cc1
| -3.08188 |
CHEMBL3339174
|
Aqueous solubility of the compound
| 410.543 | 3.25928 | 77.3 | 0.454545 |
COC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1
| -4.785804 |
CHEMBL4797424
|
Solubility of compound in water
| 305.333 | 3.8787 | 55.4 | 0.052632 |
Cc1ccc(NC(=O)[C@H]2C[C@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1
| -2.69897 |
CHEMBL5282860
|
Solubility of compound at pH 7.4
| 471.609 | 3.80272 | 86.28 | 0.407407 |
CC(C)(N)CNC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CC(C)(C)CNC2=O
| -3.677781 |
CHEMBL1933938
|
Aqueous solubility of the compound at pH 7.4
| 544.434 | 4.0146 | 96.25 | 0.428571 |
C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3[C@@H](O)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -1.268121 |
CHEMBL4456704
|
Solubility of the compound in 5% mannitol/water assessed as concentration required for complete solubilization by measuring clear solution at pH 8.2 by HPLC analysis
| 463.512 | -0.6852 | 149.17 | 0.52381 |
N#Cc1ccc2c(-c3ccc(C(=O)O)cc3)c[nH]c2n1
| -3.628932 |
CHEMBL4125834
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 263.256 | 2.79978 | 89.77 | 0 |
CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
| -5.943095 |
CHEMBL240860
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs agitation
| 376.544 | 6.00502 | 48.02 | 0.4 |
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21
| -3.882729 |
CHEMBL4212531
|
Aqueous solubility of compound in pH 6.5
| 479.928 | 2.5965 | 148.91 | 0.217391 |
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCNC(=O)C2)cc1Cl
| -4.340084 |
CHEMBL550475
|
Solubility at pH 7.4
| 510.019 | 3.8869 | 101.96 | 0.24 |
Cc1ccc(C2(CCN(C)C)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
| -4.024675 |
CHEMBL3930559
|
Aqueous solubility of the compound at pH 4 by UV-HPLC method
| 444.554 | 5.62322 | 47.94 | 0.259259 |
CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl
| -1.852363 |
CHEMBL538587
|
Solubility at pH 7.4
| 412.849 | 0.9799 | 96.69 | 0.388889 |
CN1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(N)=O)S(C)(=O)=O)C3)C1
| -2.770813 |
CHEMBL4565511
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 416.503 | -0.133 | 105.71 | 0.5 |
CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
| -3.20412 |
CHEMBL3103786
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 by light scattering method
| 427.545 | 2.8919 | 78.95 | 0.625 |
CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1OC(=O)CCCC
| -4.107905 |
CHEMBL155705
|
Solubility (phosphate buffered saline)
| 450.492 | 1.9286 | 134.89 | 0.666667 |
CN(C)C(=O)n1cc(/C(=N/OC(=O)c2ccccc2S(=O)(=O)O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
| -2.647004 |
CHEMBL317335
|
Aqueous solubility (pH 7)
| 709.781 | 6.8234 | 136.09 | 0.111111 |
C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
| -3.213249 |
CHEMBL3739814
|
Solubility of the compound in water at pH 7.4
| 468.439 | 3.3412 | 96.77 | 0.26087 |
S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1
| -4.957086 |
CHEMBL2103851
|
Solubility of the compound in water by HPLC analysis
| 447.52 | 3.3014 | 75.89 | 0.26087 |
Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5O)c4)cnn3c2)cn1
| -5.221849 |
CHEMBL4544609
|
Solubility of the compound at pH 7
| 422.514 | 2.8916 | 97.34 | 0.333333 |
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