Substrate
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Generation 1
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Generation 2
XenoSite
Acebutolol
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
CHEBI
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Description
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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 1
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CCCC(=O)Nc1ccc(OCC(O)C(=O)O)c(C(C)=O)c1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC(=O)C1=CC(=N)C(=O)C=C1OCC(O)C(=O)O
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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 3
Select a metabolite to form the next generation.
hydrogenation
Probability 0.52
0.52
dehydration
Probability 0.32
0.32
dehydration
Probability 0.32
0.32
15o
hydrogenation
Probability 0.32
0.32
oxygen reduction
Probability 0.32
0.32
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