Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | sc105 | |
|---|---|---|
| Name: | Bromocriptine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.5 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. https://doi.org/http://doi.org/10.5599/admet.766 |
| -5.951 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.951 |
M1: Model with Dragon descriptors from training set 1 (Test sets together) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.5 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. https://doi.org/http://doi.org/10.5599/admet.766 |
| -5.035 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.035 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.093 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -5.093 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.36 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.36 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |