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: | t209 | |
|---|---|---|
| Name: | 1-ethyltheobromine | |
| Description: | ||
| Labels: | ||
| CAS: | 39832-36-5 | |
| InChi Code: | InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -0.72 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -0.922 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.449 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.581 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |