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: | t283 | |
|---|---|---|
| Name: | Amiloride | |
| Description: | ||
| Labels: | ||
| CAS: | 2609-46-3 | |
| InChi Code: | InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.18 |
experimental value |
| -2.046 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.674 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.702 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |