title: Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor.
abstract: 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.
authors.affiliation: Research Division, Laxmi Fumigation and Pest Control Pvt Ltd, 3, Khatipura, Indore 452 007, India. pvkhadikar@rediffmail.com
authors.forename: Padmakar V
authors.initials: PV
authors.lastname: Khadikar
authors.forename: Vimukta
authors.initials: V
authors.lastname: Sharma
authors.forename: R G
authors.initials: RG
authors.lastname: Varma
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008055:Lipids / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008968:Molecular Conformation; D012044:Regression Analysis
chemical_list: D002247:Carbon Isotopes; D008055:Lipids