Determination of a New Set of Lipophilicity Fragmental Contributions Highlights the Problem of Indetermination Due to Two Phenomena: Fragmental Induction and Fragmental Isofrequency
J. P. Dubost, E. Kummer, Karen Gaudin, A. Carpy, J. Baranton · QSAR & Combinatorial Science · 2005
The principle of determining lipophilicity contribution values fi of atomic fragments assumes the additive character of the logarithm of the partition coefficient of a molecule to be log P=Σ aifi, where ai is a numerical factor indicating the frequency of a given atomic fragment (i) in the structure i.e. the number of times this atomic fragment appears in the molecule. However, two phenomena induce unresolved fi values due to the generation of identical equations. We propose to name these phenomena “fragmental isofrequency” and “fragmental induction”.