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: | t295 | |
|---|---|---|
| Name: | Cytosine | |
| Description: | ||
| Labels: | ||
| CAS: | 71-30-7 | |
| InChi Code: | InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.16 |
experimental value |
| -1.001 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.395 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.065 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |