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: | t313 | |
|---|---|---|
| Name: | cyclohexane-1,5-spirobarbiturate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H14N2O3/c13-7-10(5-3-1-2-4-6-10)8(14)12-9(15)11-7/h1-6H2,(H2,11,12,13,14,15) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.17 |
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 |
| -2.198 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.426 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.122 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |