title: The comparison between the calculated and HPLC-predicted lipophilicity parameters for selected groups of drugs.
abstract: 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.
authors.affiliation: Department of Toxicology, Faculty of Pharmacy, Nicolaus Copernicus University, Collegium Medicum Bydgoszcz 85-089, Poland.
authors.forename: Jolanta
authors.initials: J
authors.lastname: Stasiak
authors.forename: Marcin
authors.initials: M
authors.lastname: Koba
authors.forename: Leszek
authors.initials: L
authors.lastname: Bober
authors.forename: Piotr
authors.initials: P
authors.lastname: Kawczak
authors.forename: Tomasz
authors.initials: T
authors.lastname: Baczek
mesh_terms: D000700:Analgesics / Q000737:chemistry; D002317:Cardiovascular Agents / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D005163:Factor Analysis, Statistical; D008055:Lipids / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D025341:Principal Component Analysis
chemical_list: D000700:Analgesics; D002317:Cardiovascular Agents; D008055:Lipids; D004364:Pharmaceutical Preparations