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: | t113 | |
|---|---|---|
| Name: | Pyrene | |
| Description: | ||
| Labels: | ||
| CAS: | 129-00-0 | |
| InChi Code: | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.18 |
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 |
| -4.251 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.463 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.291 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |