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A strong correlation between experimental and computed results was observed.
xlogp3 aa meaning dating
Furthermore, the lipophilicity parameters obtained by applying principal component analysis divided the investigated compounds into four groups according to their structural similarities.
Introduction Lipophilicity can be defined as the property of a compound to distribute itself between a mixture of two phases, one being a non-polar organic solvent and the other one being water 12. This particular property plays a very important role not only in designing new molecules with different pharmacological activities, but also in the case of already known and used compounds, because it influences the capacity to cross the biological barriers. Moreover, the lipophilicity is known to be important for the in vivo distribution of organic compounds by determining different ways of absorption, distribution, metabolism and elimination as well as the toxicity of a compound.
Consequently, the prediction of lipophilicity of a new compound could bring important information concerning its pharmacodynamic profile and its risk of toxicity. Therefore, a lot of studies are actually conducted in order to evaluate the lipophilic profile of biologically active compounds and, furthermore, to better understand quantitative-structure-activity relationship QSAR experiments 3—9.
Xlogp3 aa meaning dating
The reference method used for evaluating lipophilicity parameters is the shake-flask one in which the tested compounds distribute themselves between the two nonmiscible phases.
The experimental difficulties in the conventional method the needs of larger quantities of solvents, extremely pure compounds, solubility limitations and time consumption have been nowadays successfully overcome by using chromatographic methods as reversed phase-high performance liquid chromatography RP-HPLC or reversed phase-thin-layer chromatography RP-TLC 23 Heterocyclic chemistry evolves rapidly in synthesizing new polyheterocyclic compounds with a large variety of pharmacological activities.
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