Substrate
/
Generation 1
/
Generation 2
XenoSite
Astemizole
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
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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O=C1C=CC(=CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)C=C1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Show metabolites
O=C1C=CC(=CCNCCC(CC(=O)O)Nc2nc3ccccc3n2Cc2ccc(F)cc2)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 0.41
0.41
15o
dehydration
Probability 0.41
0.41
hydrogenation
Probability 0.41
0.41
oxygen reduction
Probability 0.41
0.41
dealkylation
Probability 0.17
0.17
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