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: | t299 | |
|---|---|---|
| Name: | Acyclovir | |
| Description: | ||
| Labels: | ||
| CAS: | 59277-89-3 | |
| InChi Code: | InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.27 |
experimental value |
| -1.206 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.247 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.655 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |