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: | sc39 | |
|---|---|---|
| Name: | Enalapril | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.36 |
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 |
| -2.98 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -2.98 |
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 |
|---|---|
| -1.36 |
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 |
| -3.316 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.316 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -2.042 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -2.042 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -2.779 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -2.779 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |