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: | t336 | |
|---|---|---|
| Name: | 1,8-Dihydroxyanthraquinone | |
| Description: | ||
| Labels: | ||
| CAS: | 117-10-2 | |
| InChi Code: | InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.19 |
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 |
| -3.189 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.688 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.506 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |