Naslov
Experimental and Calculation Procedures for Molecular Lipophilicity : Comparative Study for 3, 3'-(2-metoxybenzylidene)bis[4-hydroxycoumarin]

Autori
Medić-Šarić, Marica ; Mornar, Ana ; Badovinac-Črnjević, Tanja ; Jasprica, Ivona

Izvornik
Croatica chemica acta (0011-1643) 77 (2004), 1/2; 367-370

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
lipophilicity; 3; 3'-(2-metoxybenzylidene)bis[4-hydroxycoumarin]; MBbisHC; HIV-integrase

Sažetak
In our work log P value for 3, 3´-(2-metoxybenzilidene)bis[4-hydroxycoumarin] (MBbisHC) was experimentally determinated (˝shake-flask˝ method) and calculated using six 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. There is nearly perfect agreement between experimentally observed and calculated log P (HyperChem 7.0) value.

Izvorni jezik
Engleski

Znanstvena područja
Farmacija

POVEZANOST RADA