10967/148 - QDB Compounds

QsarDB Repository

Palmer, D. S.; Llinas, A.; Morao, I.; Day, G. M.; Goodman, J. M.; Glen, R. C.; Mitchell, J. B. O. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle. Mol. Pharmaceutics 2008, 5, 266-279.

Compound

ID:tr15
Name:cocaine
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

Properties

logS0: Intrinsic aqueous solubility as logS0 [mol/L]

ValueSource or prediction
-2.25

Bergstrom, 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. Journal of Chemical Information and Modeling 2004, 44, 1477-1488. http://dx.doi.org/10.1021/ci049909h

-3.49

Eq8: Model for drugs or drug precursors (Training set)