Experimental and Calculation Procedures for Molecular Lipophilicity: A Comparative Study for 3,3\u27-(2-Methoxybenzylidene)bis(4-hydroxycoumarin)

Abstract

In our work, the log P value for 3,3\u27-(2-methoxybenzylidene)bis(4-hydroxycoumarin) (MBbisHC) was experimentally determined (»shake-flask« method) and calculated using six different computer programs: HyperChem 7.0 (based on atom contributions), XLOGP (based on atom contributions), KowWin (based on atom/fragment contributions), CLOGP (based on fragmental contributions), ALOGPS 2.1 (based on atom-type electrotopological-state indices and neural network modeling), and IA logP (based on atom-type electrotopological-state indices and neural network modeling). The experimental and calculated log P values were correlated. The best result was achieved using the HyperChem 7.0 program, which resulted in a nearly perfect agreement between the experimentally observed and calculated log P values