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: | sc93 | |
|---|---|---|
| Name: | Sulindac | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.96 |
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 |
| -4.668 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.668 |
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 |
|---|---|
| -4.96 |
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 |
| -4.97 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.97 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.404 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.404 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.681 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.681 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |