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: | t258 | |
|---|---|---|
| Name: | Antipyrine | |
| Description: | ||
| Labels: | ||
| CAS: | 60-80-0 | |
| InChi Code: | InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| 0.505 |
experimental value |
| -2.067 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.728 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.691 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |