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: | sc31 | |
|---|---|---|
| Name: | Dexamethasone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.56 |
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 |
| -3.355 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.355 |
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 |
|---|---|
| -3.56 |
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 |
| -3.545 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.545 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.655 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.655 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.518 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.518 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |