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: | t311 | |
|---|---|---|
| Name: | cyclobutane-1,5-spirobarbiturate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H10N2O3/c11-5-8(3-1-2-4-8)6(12)10-7(13)9-5/h1-4H2,(H2,9,10,11,12,13) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.35 |
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 |
| -1.536 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.859 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.649 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |