Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor.

Bioorg Med Chem Lett

Research Division, Laxmi Fumigation and Pest Control Pvt Ltd, 3, Khatipura, Indore 452 007, India.

Published: January 2005

This paper describes the use of (13)C NMR chemical shift as molecular descriptor (molecular parameter) for modeling lipophilicity (logP). A set of 32 alcohols were chosen for this purpose. The regression analysis of the data showed that (13)C NMR chemical shifts of these alcohols can be used as a molecular descriptor (molecular property) for modeling the lipophilicity (logP). Better results are obtained by introducing an indicator parameter.

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http://dx.doi.org/10.1016/j.bmcl.2004.10.075DOI Listing

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