The Comparison Between the Calculated and HPLC-Predicted Lipophilicity Parameters for Selected Groups of Drugs

Author(s): Jolanta Stasiak, Marcin Koba, Leszek Bober, Piotr Kawczak, Tomasz Baczek.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 16 , Issue 8 , 2013

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The parameters of lipophilicity for three different groups of drugs (twelve analgesics drugs, eleven cardiovascular system drugs, and thirty six compounds characterized by divergent pharmacological activity) were experimentally determined by HPLC methods as well as calculated using various computer programs (HyperChem, ACD/Labs, ChemAxon, Dragon and VCCLab). The relationships between experimental (chromatographic) parameters of lipophilicity (log k and log kw) and the chemical structure of the studied compounds, and their comparison due to their lipophilic and hydrophilic character were presented. Moreover, the experimental and calculated values of parameters of lipophilicity were correlated and compared. Finally, both these groups of parameters of lipophilicity were analyzed using PCA or FA methods for the classification of studied compounds according to their chemical structures and pharmacological activity.

Keywords: Analgesics, cardiovascular system drugs, FA, lipophilicity, molecular modeling, PCA, RP-HPLC.

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Article Details

Year: 2013
Page: [603 - 617]
Pages: 15
DOI: 10.2174/1386207311316080003
Price: $58

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