ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 42, Number 4
JKCSEZ 42(4)
August 20, 1998 

A Quantitative Structure-Activity Relationship of 1-phenylcyclohexyl amine(PCA) and dexoxadral as a receptor has been investigated using semiempirical PM3 MO and Hyper Chem calculation. A set of 19 analogues of PCA was chosen for the study using a selection procedure aimed at minimizing the interparameter correlations, while ensuring that the frontier orbital covered the maximum possible range of LogP. The results show that the FOS and LogP is a good structural parameter to predict the maximum electroshock effective dose (MES ED50) and toxicity dose (TD50) for PCA derivatives.