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The present study describes the computational modeling of distribution   coefficient (logD) of 17?-picolyl and 17(E)-picolinylidene androstane   derivatives, as a group of compounds with significant anticancer activities.   The determination of logD is practically important for estimation and   prediction of pharmacokinetic and pharmacodynamic behavior of compounds in a   living organism and it is related to blood-brain barrier permeability, skin   permeability, gastrointestinal absorption, binding to plasma proteins, etc.   These features are crucial for the determination of potential drug   candidates as well. The results presented in this study include   determination of pH versus logD profiles, pH versus molecular charge   profiles and determination of isoelectric point of eleven 17?- picolyl   androstane derivatives and thirteen 17(E)-picolinylidene androstane   derivatives. Since the pH of the organism differs depending on the organ   (for example, the pH of the blood is significantly different from the pH of   the stomach), these profiles are significant because they indicate in what   form the molecule will exist and how it will be distributed between   different phases at certain pH value. The influence of tautomerization and   resonance was taken into account during the modeling of logD parameters.   Eventually, the correlations between logD values and specific absorption,   distribution, metabolism, and excretion (ADME) properties, such as human   intestinal absorption (HIA) and permeability of heterogeneous human   epithelial colorectal adenocarcinoma cells (Caco-2), were determined.

acta periodica technologica/acta periodica technologica

Computational modeling of distribution coefficients and their correlations with pharmacokinetic properties of 17α-picolyl and 17(E)-picolinylidene androstane derivatives