Substrate
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Generation 1
/
Generation 2
XenoSite
Aripiprazole
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
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=C(O)CN(CCNCCCCOc1ccc2c(c1)NC(=O)CC2)c1cccc(Cl)c1Cl
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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N=C1C=C(OCCCCNCCN(CC(=O)O)c2cccc(Cl)c2Cl)C=CC1=CCC=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 3
Select a metabolite to form the next generation.
hydrogenation
Probability 0.24
0.24
dealkylation
Probability 0.22
0.22
dealkylation
Probability 0.22
0.22
dealkylation
Probability 0.22
0.22
dealkylation
Probability 0.22
0.22
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