Substrate
/
Generation 1
/
Generation 2
XenoSite
Abediterol
O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
CHEBI
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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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NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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NCC(O)=C1C=CC(=O)c2[nH]c(=O)ccc21
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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 0.32
0.32
dehydration
Probability 0.32
0.32
15o
hydrogenation
Probability 0.32
0.32
oxygen reduction
Probability 0.32
0.32
dealkylation
Probability 0.09
0.09
((sup 13)n)ammonia
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