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: | t319 | |
|---|---|---|
| Name: | Uric acid | |
| Description: | ||
| Labels: | ||
| CAS: | 69-93-2 | |
| InChi Code: | InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.665 |
experimental value |
| -0.759 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.238 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.676 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |