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: | sc12 | |
|---|---|---|
| Name: | Candesartan cilexetil | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.79 |
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 |
| -9.219 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -9.219 |
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 |
|---|---|
| -6.79 |
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 |
| -8.108 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -8.108 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -7.358 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -7.358 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -8.228 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -8.228 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |