Substrate
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Generation 1
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Generation 2
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Generation 3
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Generation 4
XenoSite
Acebutolol
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
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Description
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 1
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CC(=O)C1=C(OCC(O)CNC(C)C)C=CC(=N)C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 2
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CC(=O)C1=C(OCC(O)CNC(C)C)C=CC2(NO2)C1=O
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 3
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CC(=O)C1=C(OCC(O)C(=O)O)C=CC2(NO2)C1=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 4
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CC(=O)C1=C(OCC(O)C(=O)O)C=CC2(C1)NO2
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dehydration · 0.20
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation