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: | sc55 | |
|---|---|---|
| Name: | Indomethacin | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.48 |
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 |
| -5.329 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -5.329 |
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 |
|---|---|
| -5.48 |
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 |
| -4.833 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.833 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.82 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.82 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.994 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.994 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |