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: | sc63 | |
|---|---|---|
| Name: | Nevirapine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.41 |
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. http://dx.doi.org/http://doi.org/10.5599/admet.766 |
| -3.522 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.522 |
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 |
|---|---|
| -3.41 |
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. http://dx.doi.org/http://doi.org/10.5599/admet.766 |
| -3.576 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.576 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.601 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.601 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.566 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.566 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |