Lipophilicity Determination for Amino-Drugs Compounds Using Theoretical Calculations

Abstract

Two set of drugs compounds containing amino group have been determined using (AM1), (PM3) and HartreeFock in basis set (HF/STO-3G). The practical values (Log P) were predicted depending on the physical properties of the drugs compounds. The physico-chemical data were evaluated theoretically (i.e. LUMO, HOMO, entropy, Gibbs free energy, …etc) and used to find the lipophilicity. An excellent correlation was obtained between the theoretical and the experimental values.