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: | t266 | |
|---|---|---|
| Name: | Khellin | |
| Description: | ||
| Labels: | ||
| CAS: | 82-02-0 | |
| InChi Code: | InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.02 |
Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. https://doi.org/https://doi.org/10.1186/s13321-017-0250-y |
| -3.819 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.851 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.813 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |