Substrate
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Generation 1
/
Generation 2
XenoSite
Arverapamil
COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
CHEBI
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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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COc1ccc(CCNCCCC(C#N)(C2=CC(=O)C(=O)C=C2)C(C)C)cc1OC
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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CC(C)C(C#N)(CCCO)C1=CC(=O)C(=O)C=C1
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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.
dehydration
Probability 0.29
0.29
dehydration
Probability 0.29
0.29
15o
hydrogenation
Probability 0.29
0.29
oxygen reduction
Probability 0.29
0.29
dehydration
Probability 0.28
0.28
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