Substrate
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Generation 1
XenoSite
Aculene a
CCC1=CC(=O)C2(C)C1=CC=C(C)CC2OC(=O)C1CCC[NH2+]1
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
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CCC12OC1C(=O)C1(C)C2=CC=C(C)CC1OC(=O)C1CCC[NH2+]1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
stable oxygenation
unstable oxygenation
dehydrogenation
reduction
hydrolysis
Generation 2
Select a metabolite to form the next generation.
hydrolysis
Probability 0.68
0.68
hydrolysis
Probability 0.68
0.68
Proline cation
hydrolysis
Probability 0.68
0.68
dehydration
Probability 0.31
0.31
dehydration
Probability 0.31
0.31
15o
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