ID: | t259 | |
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Name: | cefamandole | |
Description: | ||
Labels: | ||
CAS: | 34444-01-4 | |
InChi Code: | InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
Value | Source or prediction |
---|---|
-0.14 |
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 |
-2.669 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
-3.184 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
-3.083 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |