Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies

Lipophilicity Indices for Drug Development

Lipophilicity is a key physicochemical property that plays a critical role in determining ADMET properties and the overall suitability of drug candidates. Increasing evidence suggests that control of physicochemical properties like lipophilicity, within a defined optimal range, can improve compound quality and the likelihood of therapeutic success. Particular attention to this optimum region of...

Lipophilicity Studies on Thiosemicarbazide Derivatives.

The lipophilicity of two series of thiosemicarbazide derivatives was assessed by the RP-HPLC method with the RP-18 chromatographic column and the methanol-water mixture as the mobile phase. Distribution coefficients logPHPLC were compared to calculated values generated by commonly used AClogP software and quantum chemical calculations. The reliability of the predictions was evaluated using the ...

Chromatographic Retention Parameters as Molecular Descriptors for Lipophilicity in QSA(P)R Studies of Bile Acid

Prediction of pesticides chromatographic lipophilicity from the computational molecular descriptors.

Quantitative structure-property relationship models were developed for the prediction of pesticides and some PAH compounds lipophilicity based on a wide set of computational molecular descriptors and a set of experimental chromatographic data. The chromatographic lipophilicity of pesticides has been evaluated by high-performance liquid chromatography (HPLC) using different chemically bonded (C1...

QSAR and 3D-QSAR in Drug Design Anti-Tubercular Drug Discovery Studies

The relationships between lipophilicity and unspecific biological properties, such as narcotic, fungicidal, bactericidal, hemolytic and toxiccity properties have been known ever since the turn of the century. Research publications of Free Wilson method [1] and that of Hansch analysis [2] during 1964 served as the milestones in development of quantitative structure-activity relationships (QSAR)....