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: | sc129 | |
|---|---|---|
| Name: | Tamoxifen | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -7.52 |
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 |
| -7.037 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -7.037 |
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 |
|---|---|
| -7.52 |
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 |
| -5.658 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.658 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -6.96 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -6.96 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -6.552 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -6.552 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |