PMID: 1206493Dec 1, 1975Paper

Molecular connectivity. III: Relationship to partition coefficients

Journal of Pharmaceutical Sciences
W J MurrayL B Kier

Abstract

The molecular connectivity index is shown to be linearly related to the octanol-water partition coefficients of a variety of monofunctional chemical classes including esters, alcohol, ketones, ethers, carboxylic acids, amines, and hydrocarbons. A modification of the connectivity index, taking into account the valency or degree of unsaturation of an atom, merges the data for all compounds except hydrocarbons. The connectivity index is also shown to be useful for correlating biological activity. These studies indicate that partition coefficients represent empirical quantities having intermediate significance between biological data and the more fundamental property of molecular connectivity.

References

Feb 1, 1975·Journal of Pharmaceutical Sciences·I H HallC Piantadosi
Dec 1, 1975·Journal of Pharmaceutical Sciences·L B KierM Randic
Jul 1, 1969·Journal of Medicinal Chemistry·E Kutter, C Hansch

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Citations

Feb 1, 1982·Bulletin of Environmental Contamination and Toxicology·A Sabljić, M Protić
Jul 1, 1994·Journal of Pharmaceutical and Biomedical Analysis·M SaloH Vuorela
Mar 28, 2006·Journal of Chemical Information and Modeling·Scott OloffAlexander Tropsha
Nov 22, 2002·SAR and QSAR in Environmental Research·M Thomsen, L Carlsen
Aug 1, 1978·The Journal of Pharmacy and Pharmacology·J S Millership, A D Woolfson
Sep 1, 1985·Environmental Health Perspectives·J C Dearden
Dec 1, 1976·Journal of Pharmaceutical Sciences·L B Kier, L H Hall
Aug 1, 1976·Journal of Pharmaceutical Sciences·L B KierL H Hall
Apr 1, 1992·Journal of Pharmaceutical Sciences·L Pogliani
Jun 5, 2007·Journal of Pharmaceutical Sciences·Lionello Pogliani
Dec 23, 2009·International Journal of Pharmaceutics·K M YerramsettyK A M Gasem
Mar 1, 1982·The Journal of Pharmacy and Pharmacology·J C BoydA D Woolfson
Oct 14, 2010·Chemical Reviews·Milan RandićDejan Plavsić
Jan 6, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Wenjing MaHongsheng Lu

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