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: | sc26 | |
|---|---|---|
| Name: | Corticosterone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.29 |
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 |
| -2.969 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -2.969 |
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 |
|---|---|
| -3.29 |
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 |
| -3.863 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.863 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.407 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.407 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.413 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.413 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |