Experimental and calculation procedures for molecular lipophilicity: A comparative study for 3,3'-(2-methoxybenzylidene)bis(4-hydroxycoumarin)
Marica Medič-Šarić, Ana Mornar, Tanja Badovinac-Črnjević, Ivona Jasprica · Hrčak Portal of scientific journals of Croatia (University Computing Centre) · 2004
In our work, the log P value for 3,3'-(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. Key words• lipophilicity • 3,3'-(2-methoxybenzylidene)bis(4-hydroxycoumarin)• MBbisHC • HIV-integrase * Dedicated to Professor Nenad Trinajsti} on the occasion of his 65 th birthday.