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: | sc119 | |
|---|---|---|
| Name: | Miconazole | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.82 |
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 |
| -6.221 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -6.221 |
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 |
|---|---|
| -5.82 |
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 |
| -6.29 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -6.29 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.255 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -5.255 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.922 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.922 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |