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
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Generation 1
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O=C1CCc2ccc(OCCCCN3CCN(C4=CC5OC5C(Cl)=C4Cl)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=C1CCc2ccc(OCCCCO)cc2N1
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
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Generation 3
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Propyl carbinol
CCCCO
CHEBI
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Description
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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.
hydroxylation
Probability 0.24
0.24
4-hydroxybutan-2-one
hydroxylation
Probability 0.24
0.24
(s)-(+)-butane-1,3-diol
hydroxylation
Probability 0.14
0.14
Tetramethylene glycol
dealkylation
Probability 0.11
0.11
Propanal
dealkylation
Probability 0.11
0.11
Propanol
Showing 5 of 22 metabolites
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