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: | t140 | |
|---|---|---|
| Name: | disopyramide | |
| Description: | ||
| Labels: | ||
| CAS: | 3737-09-5 | |
| InChi Code: | InChI=1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.4 |
experimental value |
| -4.198 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.437 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.842 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |