Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (rcv(loo) = 0.9093) and in tra...

It is important to determine whether a candidate molecule is capable of penetrating the partition coefficient octanolwater (LogPo/w) in drug discovery and development. The aim of this paper is to establish a predictive model for LogPo/w penetration using simple descriptors. The usefulness of the quantum chemical descriptors, calculated at the level of the HF theory using 6-31+G** basis set for ...

transfusion-dependent patients such as those suffering from β-thalassaemia develop a fatal secondary haemosiderosis and consequently a selective iron chelator must be used to relieve such iron overload. 3- hydroxypyridin-4-ones are selective for iron(iii) under most biological conditions, but unlike desferrioxamine, are efficiently absorbed when administered orally. in this study, the synthesis...

iron overload is a serious clinical condition which can be largely prevented by the use of iron-specific chelating agents. in this study, the synthesis and determination of partition coefficients (kpart) of a range of n-alkyl hydroxypyridinones, as orally active iron chelators, are described. synthesis of n-aryl hydroxypyridinones was achieved via a single step synthetic pathway. in this method...

the distribution behavior of ofloxacin enantiomers was examined in the aqueous and organic solvent of a two-phase system containing chiral selector l-tartarate. the effect of extraction equilibrium time, buffer ph, organic solvents and length of alkyl chain of l-tartarate on the partition coefficients and enantioselectivity of racemic ofloxacin were investigated, respectively. the l-tartarate f...

the partition coefficients (p-values) of certain new potential, stereoselective, reversible, long-acting local anesthetics have been determined in an n-octanol/ phosphate buffer system. these are derivatives of 2-phenoxyethyldialkylamine hydrochloride, and almost all of them are readily soluble in water. their aqueous solutions have shown different absorption maxima, and these have been used qu...