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: | sc115 | |
|---|---|---|
| Name: | Ezetimibe | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.94 |
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 |
| -5.436 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.436 |
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 |
|---|---|
| -4.94 |
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 |
| -5.52 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.52 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.768 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -4.768 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.241 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.241 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |