ID: | t209 | |
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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 |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
Value | Source or prediction |
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-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) |