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: | t269 | |
|---|---|---|
| Name: | Thebaine | |
| Description: | ||
| Labels: | ||
| CAS: | 115-37-7 | |
| InChi Code: | InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.66 |
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 |
| -2.932 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.68 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.38 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |