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: | sc6 | |
|---|---|---|
| Name: | Atovaquone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.07 |
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 |
| -5.962 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -5.962 |
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 |
|---|---|
| -6.07 |
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 |
| -5.938 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.938 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.047 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.047 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.649 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -5.649 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |