APAP-CYPs regioselectivity determined by experimental data and calculation.
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#Empirical TS barrier different refers to the estimated energy difference between N-oxidation and 3-C-hydroxylation from CYP2A6 study. *Both S2 and S3 could lead to 3-OH-APAP. NAPQI could be slightly favored product.
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2014-02-03
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