Title of article
Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor
Author/Authors
Keshav C. Mathur and Padmakar V. Khadikar، نويسنده , , Vimukta Sharma، نويسنده , , R.G. Varma، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2005
Pages
5
From page
421
To page
425
Abstract
This paper describes the use of 13C NMR chemical shift as molecular descriptor (molecular parameter) for modeling lipophilicity (log P). A set of 32 alcohols were chosen for this purpose. The regression analysis of the data showed that 13C NMR chemical shifts of these alcohols can be used as a molecular descriptor (molecular property) for modeling the lipophilicity (log P). Better results are obtained by introducing an indicator parameter.
Keywords
13C NMR , regression analysis , molecular descriptor , QSAR , chemical shift
Journal title
Bioorganic & Medicinal Chemistry Letters
Serial Year
2005
Journal title
Bioorganic & Medicinal Chemistry Letters
Record number
795218
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