The partition coefficient of aminouracil derivatives.

Computational approaches to the prediction of the 1 - octanol / water partition coefficient of benzimidazole derivatives drugs

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 ...

EXPERIMENTALl ANALYSIS OF PARTITION COEFFICIENT IN Al-Mg ALLOYS

Because the partition coefficient is one of the most important parameters affecting microsegregation, the aim of this research is to experimentally analyse the partition coefficient in Al-Mg alloys. In order to experimentally measure the partition coefficient, a series of quenching experiments during solidification were carried out. For this purpose binary Al-Mg alloys containing 6.7 and 10.2 w...

Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids

It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...

Effective Parameters on the Partition Coefficient of Guanidine Hydrochloride in the Poly (Ethylene Glycol) +Phosphate +Water System at 298.15 K

A Predictive and Invariant “in silico” Model for the Transmembrane Partition Coefficient in a Wide Series of Benzene Derivatives

PAUL GABRIEL ANOAICA1, EMILIA AMZOIU2*, FAUSTO BOZZINI3, LARISA-MARINA ELISABETH AVERIS2, MARIA VIORICA BUBULICA 2, CRISTIAN GHEONEA1 1 University of Medicine and Pharmacy Craiova, Faculty of Medicine, 2-4 Petru Rares Str., 200638 , Romania, Craiova, Romania 2 University of Medicine and Pharmacy Craiova, Faculty of Pharmacy, 2-4 Petru Rares Str., 200638, Craiova, Romania 3 Applied Science and E...