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: | sc86 | |
|---|---|---|
| Name: | Rofecoxib | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.61 |
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 |
| -4.34 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.34 |
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 |
|---|---|
| -4.61 |
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 |
| -3.535 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.535 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.93 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.93 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.935 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.935 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |