Substrate
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Generation 1
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Generation 2
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Generation 3
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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O=C1Nc2c(O)ccc(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)c2C2OC12
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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O=C1C=CC(C(O)CNCCCCCCOCC(F)(F)c2ccccc2)=C2C1=NC(=O)C1OC21
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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N=C1C(=O)C=CC(C(O)CNCCCCCCOCC(F)(F)c2ccccc2)=C1C1OC1C(=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 4
Select a metabolite to form the next generation.
dehydration
Probability 0.23
0.23
dehydration
Probability 0.23
0.23
15o
hydrogenation
Probability 0.23
0.23
oxygen reduction
Probability 0.23
0.23
hydrogenation
Probability 0.18
0.18
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