A quantitative structure–activity relationship analysis on a series of alkyl benzenes metabolized by human cytochrome P450 2E1

The results of quantitative structure–activity relationships for eight alkyl benzenes undergoing oxidative metabolism via human CYP2E1 are reported. Molecular orbital calculations via the AM1 method were employed for the generation of electronic structural descriptors against experimentally generated kinetic data for CYP2E1‐mediated metabolism.

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