An analysis of the relative occurrence of N-demethylation and N-oxidation in xenobiotic metabolism using structure-reactivity maps

SAR QSAR Environ Res. 1994;2(1-2):105-27. doi: 10.1080/10629369408028843.

Abstract

The relative occurrence of N-demethylation and N-oxidation in a structurally diverse set of N-methyl tertiary amines was examined using structure-reactivity maps. A structure-reactivity map of the data indicated important structural features useful for predicting the relative occurrence of these reactions. A steric index which describes the degree of steric hinderance at the N-methyl reaction site is defined. A QSAR between the relative occurrence of N-demethylation and N-oxidation of N-methyl tertiary amines and the steric index was developed.

MeSH terms

  • Animals
  • Biotransformation
  • Humans
  • Linear Models
  • Methylation
  • Microsomes / metabolism
  • Models, Chemical
  • Models, Molecular
  • Oxidation-Reduction
  • Rats
  • Structure-Activity Relationship
  • Xenobiotics / chemistry
  • Xenobiotics / metabolism*

Substances

  • Xenobiotics