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: | sc77 | |
|---|---|---|
| Name: | Pravastatin | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.86 |
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 |
| -2.708 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -2.708 |
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 |
|---|---|
| -4.86 |
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 |
| -4.497 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.497 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.918 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.918 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.708 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.708 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |