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: | sc130 | |
|---|---|---|
| Name: | Telmisartan | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.73 |
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 |
| -10.233 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -10.233 |
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 |
|---|---|
| -6.73 |
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 |
| -7.74 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -7.74 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -6.867 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -6.867 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -8.28 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -8.28 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |