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: | t110 | |
|---|---|---|
| Name: | Triphenylene | |
| Description: | ||
| Labels: | ||
| CAS: | 217-59-4 | |
| InChi Code: | InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.73 |
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 |
| -4.729 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.858 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.772 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |