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: | t114 | |
|---|---|---|
| Name: | Pteridine | |
| Description: | ||
| Labels: | ||
| CAS: | 91-18-9 | |
| InChi Code: | InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| 0.19 |
experimental value |
| -1.572 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -0.711 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.521 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |