Log D analysis using dynamic approach

Log D the logarithm (log10) of the distribution coefficient (D), is one of the important parameters used in Lipinski's rule to assess the druggability of a molecule in pharmaceutical formulations. The distribution of a molecule between a hydrophobic organic phase and an aqueous buffer phase is influenced by the pH of the buffer system. In this work, we used both the conventional algebraic method and the generalized ‘dynamic’ approach to model the distribution coefficient of amphoteric, diamino-monoprotic molecule and monoprotic acid in the presence of salt or co-solvent. We have shown the equivalence of these methods by analysing the recently reported experimental data of amphoteric molecules such as nalidixic acid, mebendazole, benazepril and telmisartan. [Display omitted] •Modelled the effect of salt and co-solvent in log D analysis.•log10D analysis of diamino-monoprotic acid using both algebraic and dynamic approach is provided.•Shown how analogous kinetic mechanisms simplifies analysis of complex multi-species at equilibrium.