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
Generation 2
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NC1=NC(=[NH+]C2CC2)C2=NC(=O)N(C3CC(C(=O)O)C4OC43)C2=N1
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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
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NC12N=C3C(=NC(=O)N3C3CC(C(=O)O)C4OC43)C(=[NH+]C3CC3)N1O2
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
gsh
protein
cyanide
dna
Generation 4
Select a metabolite to form the next generation.
dna
Probability 0.04
0.04
dna
Probability 0.04
0.04
glutathionation
Probability 0.03
0.03
protein
Probability 0.02
0.02
glutathionation
Probability 0.02
0.02
Showing 5 of 8 metabolites
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