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: | sc103 | |
|---|---|---|
| Name: | Amodiaquine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.49 |
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 |
| -5.539 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.539 |
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 |
|---|---|
| -5.49 |
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 |
| -5.561 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.561 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.664 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -4.664 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.254 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.254 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |