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: | sc131 | |
|---|---|---|
| Name: | Terfenadine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -7.74 |
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 |
| -7.409 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -7.409 |
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 |
|---|---|
| -7.74 |
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 |
| -6.559 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -6.559 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.72 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -5.72 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -6.563 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -6.563 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |