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Updated: Mar 11, 2026

Metabolomic Analysis of Rat Brain by High Resolution Nuclear Magnetic Resonance Spectroscopy of Tissue Extracts
Published on: September 21, 2014
Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution
E Johanna L Stéen1, Nils Nyberg1, Szabolcs Lehel2
1Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen, Universitetsparken 2, 2100 Copenhagen, Denmark.
Abstract:
In drug discovery, lipophilicity is a key parameter for drug optimization. Lipophilicity determinations can be both work and time consuming, especially for non-UV active compounds. Herein, an improved and simple 1H NMR-based method is described to estimate the lipophilicity at physiological pH (logD7.4) in 1-octanol and D2O buffer. The method can be applied to both UV and non-UV active compounds. In addition, neither calibration curves nor internal/external standards are needed. We have demonstrated that logD7.4 can be accurately measured using 1H NMR for compounds within the logD7.4 interval between 0.7 and 3.3. The method was also compared to a previously described HPLC method.
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