Substrate
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Generation 1
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Generation 2
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Generation 3
XenoSite
Abacavir carboxylate
Nc1nc(NC2CC2)c2ncn(C3C=CC(C(=O)O)C3)c2n1
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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Nc1nc(NC2CC2)c2c(n1)=[N+](C1C=CC(C(=O)O)C1)C(=O)N=2
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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 2
Show metabolites
Nc1nc(NC2CC2)c2c(n1)=NC(=O)N=2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 3
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N=C1N=C(N)N=C(NC2CC2)C1=NC(=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.
hydrogenation
Probability 0.22
0.22
epoxidation
Probability 0.10
0.10
dealkylation
Probability 0.07
0.07
dealkylation
Probability 0.07
0.07
dealkylation
Probability 0.07
0.07
Hydroxycyclopropane
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