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: | sc41 | |
|---|---|---|
| Name: | Estrone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.38 |
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 |
| -3.993 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.993 |
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 |
|---|---|
| -5.38 |
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 |
| -4.22 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.22 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.106 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.106 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.107 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.107 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |