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: | t161 | |
|---|---|---|
| Name: | Thymine | |
| Description: | ||
| Labels: | ||
| CAS: | 65-71-4 | |
| InChi Code: | InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.5 |
experimental value |
| -0.917 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.746 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.202 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |