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: | sc5 | |
|---|---|---|
| Name: | Aripiprazole | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.64 |
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 |
| -5.511 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -5.511 |
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 |
|---|---|
| -6.64 |
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 |
| -5.23 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.23 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.1 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.1 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.28 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -5.28 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |