title: A practical deuterium-free NMR method for the rapid determination of 1-octanol/water partition coefficients of pharmaceutical agents.
abstract: A simple and rapid NMR method is described to determine the logP of pharmaceutical agents. This method is highly versatile and efficient, because it does not require the use of deuterated solvents or the addition of any internal/external standards to the sample. We demonstrate that logP can be accurately measured using NMR for pharmaceutical agents with known logP values. Our proposed method is made possible by the combination of state-of-the-art NMR techniques including the solvent concentration reference and robust solvent suppressions.
authors.affiliation: Purdue Interdepartmental NMR Facility, Purdue University, West Lafayette, IN 47907, United States. hmo@purdue.edu
authors.forename: Huaping
authors.initials: H
authors.lastname: Mo
authors.forename: Kathryn M
authors.initials: KM
authors.lastname: Balko
authors.forename: David A
authors.initials: DA
authors.lastname: Colby
mesh_terms: D020003:1-Octanol / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D004364:Pharmaceutical Preparations; D014867:Water; D020003:1-Octanol