| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394348 | Computational and Theoretical Chemistry | 2013 | 9 Pages |
Abstract
⺠DFT/B3LYP study of O-dealkylation, N-hydroxylation, N-deacetylation of phenacetin. ⺠O-dealkylation pathway to acetaminophen is energetically most favorable. ⺠Activation barrier for O-dealkylation of phenacetin is the lowest (41.54 kcal/mol). ⺠O-Et-NAPQI is the electrophilic metabolite (Ï = 19.43 eV) leading to carcinogenicity. ⺠Understanding crucial Phase I and II metabolic reactions of phenacetin.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Nikhil Taxak, K. Chaitanya Prasad, Prasad V. Bharatam,