Substrate
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Generation 1
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Generation 2
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Generation 3
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=C1CCc2ccc(OCCCCN3CCN(C45C=CC=C(Cl)C4(Cl)O5)CC3)cc2N1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
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O=C1CCC2=CC(=O)C(=O)C=C2N1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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NC1=CC(=O)C(=O)C=C1CCC(=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 0.44
0.44
dehydration
Probability 0.44
0.44
15o
hydrogenation
Probability 0.44
0.44
oxygen reduction
Probability 0.44
0.44
dehydration
Probability 0.36
0.36
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