Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor.
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.
Khadikar
Padmakar V
PV
Research Division, Laxmi Fumigation and Pest Control Pvt Ltd, 3, Khatipura, Indore 452 007, India. pvkhadikar@rediffmail.com
Sharma
Vimukta
V
Varma
R G
RG
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
D002247:Carbon Isotopes; D008055:Lipids