Table 7 ADMET parameters or PreADME/Tox prediction for acetaminophen/paracetamol bio-degradation products
Bio-degradation product | Absorption A | Distribution D | Metabolism M | Excretion E | Toxicity T | |
|---|---|---|---|---|---|---|
GI % intestinal human abs | (log BB) BBB/CNS permeation | CYP2D6 inhibitor | Renal OCT2 substrate | AMES/skin sensitization | Hepatotoxicity/ hERG I inhibitor | |
Cyanoacetylene /prop-2-ynenitrile | 100/high | − 0.039/no | No | No | No/no | No/No |
Phenol 3,5-bis(1,1-dimethylethyl)/ 2,4-ditert-butylphenol | 100/high | − 0.039/no | No | No | No/no | No/No |
1-Hexadecanol/hexadecan-1-ol | 91.6/high | 0.408/yes | Yes | No | No/yes | No/No |
Pentadecyl ester trichloroacetic acid/pentadecyl 2,2,2-trichloroacetate | 89.8/high | 0.798/yes | No | No | No/yes | No/No |
Dodecanamide/dodecanamide | 93/high | 0.362/yes | No | No | Yes/yes | No/No |
9-Octadecenamide/octadec-9-enamide | 92/high | − 0.172/yes | No | No | No/yes | No/No |
δ-9-Tetrahydrocannbinol/6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c] chromene | 90.2/high | − 0.389/yes | No | No | No/yes | No/No |
N-[4-Bromo-N-Butyl]-2-Piperidinone/1-(4-bromobutyl)piperidin-2-one | 93.1/high | 0.448/yes | No | No | No/no | No/No |
Acetaldehyde/Acetaldehyde | 93.2/high | 0.58/yes | No | No | Yes/yes | No/No |
5-Methyl-4-nitrohexane-nitrile | 100/low | − 0.023/no | No | No | No/no | No/No |
Isohexyl-acrylate/4-methylpentyl prop-2-enoate | Not identified | NA | NA | NA | NA | NA |
10-Undecenoic acid methyl ester/methyl undec-10-enoate | 95.4/high | 0.464/yes | No | No | No/yes | No/No |
N-(diacetamidomethyl)acetamide | 95.1/high | 0.669/yes | No | Yes | No/yes | No/No |
Nitrocyclopentane/nitrocyclopentane | 100/high | − 0.278/yes | No | No | Yes/yes | No/No |
7-Nonenamide/(Z)-non-7-enamide | 93.3/high | − 0.011/yes | No | No | No/yes | No/No |
Acetaminophen/N-(4-hydroxyphenyl)-acetamide | 92/high | − 0.219/yes | No | No | No/no | No/No |