Substrate
/
Generation 1
XenoSite
Azabenzimidazole
c1cnc2nc[nH]c2c1
CHEBI
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Description
▾
Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 1
Show metabolites
C1=c2[nH]cnc2=NC2OC12
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Phase 1
Reactivity
Epoxidation
Quinonation
N-Dealkylation
UGT Conjugation
i
About this model
Generation 2
Select a metabolite to form the next generation.
dealkylation
Probability 0.99
0.99
dealkylation
Probability 0.99
0.99
dealkylation
Probability 0.07
0.07
dealkylation
Probability 0.07
0.07
dealkylation
Probability 0.00
0.00
Showing 5 of 6 metabolites
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%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2282.7%22%20cy%3D%2232.2%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2260.0%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2238.4%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22101.9%22%20cy%3D%2238.4%22%20style%3D%22fill%3Argb(254%2C254%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22101.9%22%20cy%3D%2258.6%22%20style%3D%22fill%3Argb(250%2C252%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2270.8%22%20cy%3D%2248.5%22%20style%3D%22fill%3Argb(250%2C252%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2260.0%22%20cy%3D%2267.2%22%20style%3D%22fill%3Argb(218%2C232%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2238.4%22%20cy%3D%2267.2%22%20style%3D%22fill%3Argb(131%2C175%2C255)%22%2F%3E%3Ccircle%20r%3D%2212.1%22%20cx%3D%2227.6%22%20cy%3D%2248.5%22%20style%3D%22fill%3Argb(29%2C93%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2227.6%22%20cy%3D%2248.5%22%20style%3D%22fill%3Argb(0%2C182%2C100)%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22mol_halo%22%20style%3D%22stroke%3Awhite%3Bopacity%3A0.5%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22mol_halo_xeno_9b43f8c092%22%2F%3E%3Cuse%20href%3D%22%23lines_xeno_9b43f8c092%22%20style%3D%22stroke-width%3A4.0%22%2F%3E%3Cuse%20href%3D%22%23text_xeno_9b43f8c092%22%20style%3D%22stroke-width%3A2.0%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22lines%22%20style%3D%22stroke%3A%23000000%3Bstroke-width%3A2.0%3Bstroke-opacity%3A1%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22lines_xeno_9b43f8c092%22%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m27.6%2061l0%20-25%22%2F%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m31.3%2058.8l0%20-20.6%22%2F%3E%3Cpath%20class%3D%22bond-1%20atom-1%20atom-2%22%20d%3D%22m27.6%2036l18.1%20-10.4%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m52.7%2025.6l18.1%2010.4%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m50.8%2028.8l16.3%209.4%22%2F%3E%3Cpath%20class%3D%22bond-3%20atom-3%20atom-4%22%20d%3D%22m70.8%2036l20.2%20-6.6%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m97.7%2032.7l11.5%2015.8%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m94.7%2034.9l9.9%2013.6%22%2F%3E%3Cpath%20class%3D%22bond-5%20atom-5%20atom-6%22%20d%3D%22m109.2%2048.5l-11.5%2015.8%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m91%2067.6l-20.2%20-6.6%22%2F%3E%3Cpath%20class%3D%22bond-7%20atom-7%20atom-8%22%20d%3D%22m70.8%2061l-21.6%2012.5%22%2F%3E%3Cpath%20class%3D%22bond-7%20atom-7%20atom-8%22%20d%3D%22m67.1%2058.8l-17.9%2010.3%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-0%22%20d%3D%22m49.2%2073.5l-21.6%20-12.5%22%2F%3E%3Cpath%20class%3D%22bond-9%20atom-7%20atom-3%22%20d%3D%22m70.8%2061l0%20-25%22%2F%3E%3Cpath%20d%3D%22m27.6%2059.7l0%201.3%20l1.1%200.6%22%2F%3E%3Cpath%20d%3D%22m27.6%2037.3l0%20-1.3%20l0.9%20-0.5%22%2F%3E%3Cpath%20d%3D%22m108.6%2047.7l0.6%200.8%20l-0.6%200.8%22%2F%3E%3Cpath%20d%3D%22m50.3%2072.8l-1.1%200.7%20l-1.1%20-0.7%22%2F%3E%3C%2Fg%3E%3C%2Fg%3E%3Cg%20class%3D%22text%22%3E%3Cg%20id%3D%22text_xeno_9b43f8c092%22%3E%3Cpath%20class%3D%22atom-2%22%20d%3D%22M%2047.6%2020.0%20L%2049.9%2023.7%20Q%2050.2%2024.1%2C%2050.5%2024.8%20Q%2050.9%2025.5%2C%2050.9%2025.5%20L%2050.9%2020.0%20L%2051.9%2020.0%20L%2051.9%2027.1%20L%2050.9%2027.1%20L%2048.4%2023.0%20Q%2048.1%2022.5%2C%2047.8%2021.9%20Q%2047.5%2021.4%2C%2047.4%2021.2%20L%2047.4%2027.1%20L%2046.5%2027.1%20L%2046.5%2020.0%20L%2047.6%2020.0%20%22%2F%3E%3Cpath%20class%3D%22atom-4%22%20d%3D%22M%2093.0%2024.8%20L%2095.3%2028.5%20Q%2095.5%2028.9%2C%2095.9%2029.5%20Q%2096.3%2030.2%2C%2096.3%2030.3%20L%2096.3%2024.8%20L%2097.2%2024.8%20L%2097.2%2031.8%20L%2096.3%2031.8%20L%2093.8%2027.7%20Q%2093.5%2027.3%2C%2093.2%2026.7%20Q%2092.9%2026.2%2C%2092.8%2026.0%20L%2092.8%2031.8%20L%2091.9%2031.8%20L%2091.9%2024.8%20L%2093.0%2024.8%20%22%2F%3E%3Cpath%20class%3D%22atom-6%22%20d%3D%22M%2093.0%2065.2%20L%2095.3%2068.9%20Q%2095.5%2069.3%2C%2095.9%2069.9%20Q%2096.3%2070.6%2C%2096.3%2070.6%20L%2096.3%2065.2%20L%2097.2%2065.2%20L%2097.2%2072.2%20L%2096.3%2072.2%20L%2093.8%2068.1%20Q%2093.5%2067.7%2C%2093.2%2067.1%20Q%2092.9%2066.6%2C%2092.8%2066.4%20L%2092.8%2072.2%20L%2091.9%2072.2%20L%2091.9%2065.2%20L%2093.0%2065.2%20%22%2F%3E%3Cpath%20class%3D%22atom-6%22%20d%3D%22M%2091.8%2072.9%20L%2092.7%2072.9%20L%2092.7%2075.9%20L%2096.4%2075.9%20L%2096.4%2072.9%20L%2097.3%2072.9%20L%2097.3%2080.0%20L%2096.4%2080.0%20L%2096.4%2076.7%20L%2092.7%2076.7%20L%2092.7%2080.0%20L%2091.8%2080.0%20L%2091.8%2072.9%20%22%2F%3E%3C%2Fg%3E%3C!--%20END%20OF%20HEADER%20--%3E%3C%2Fg%3E%3Cg%20class%3D%22overlay%22%3E%3Cg%20id%3D%22overlay_xeno_9b43f8c092%22%2F%3E%3C%2Fg%3E%3Cscript%20type%3D%22application%2Fjson%22%3E%7B%26quot%3Bcoords%26quot%3B%3A%20%5B%5B27.6%2C%2061.0%5D%2C%20%5B27.6%2C%2036.0%5D%2C%20%5B49.2%2C%2023.5%5D%2C%20%5B70.8%2C%2036.0%5D%2C%20%5B94.6%2C%2028.3%5D%2C%20%5B109.2%2C%2048.5%5D%2C%20%5B94.6%2C%2068.7%5D%2C%20%5B70.8%2C%2061.0%5D%2C%20%5B49.2%2C%2073.5%5D%5D%2C%20%26quot%3Bscale%26quot%3B%3A%2020%7D%3C%2Fscript%3E%3C%2Fsvg%3E)
![C1=c2[nH]cnc2=NC2OC12 N-Dealkylation prediction](data:image/svg+xml;utf8,%3C%3Fxml%20version%3D%221.0%22%20%3F%3E%3Csvg%20xmlns%3D%22http%3A%2F%2Fwww.w3.org%2F2000%2Fsvg%22%20xmlns%3Axlink%3D%22http%3A%2F%2Fwww.w3.org%2F1999%2Fxlink%22%20version%3D%221.1%22%20baseProfile%3D%22full%22%20xml%3Aspace%3D%22preserve%22%20width%3D%22163.3%22%20height%3D%22109.9%22%20viewBox%3D%226.0%20-6.5%20163.3%20109.9%22%3E%3Cg%20class%3D%22shading%22%3E%3Cg%20id%3D%22shading_xeno_afae25b97a%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22106.9%22%20cy%3D%2267.2%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2285.3%22%20cy%3D%2267.2%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2262.6%22%20cy%3D%2264.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2285.3%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(255%2C255%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2274.5%22%20cy%3D%2248.5%22%20style%3D%22fill%3Argb(254%2C254%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22117.7%22%20cy%3D%2248.5%22%20style%3D%22fill%3Argb(254%2C254%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2262.6%22%20cy%3D%2232.2%22%20style%3D%22fill%3Argb(253%2C253%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22128.5%22%20cy%3D%2242.3%22%20style%3D%22fill%3Argb(251%2C252%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2243.4%22%20cy%3D%2238.4%22%20style%3D%22fill%3Argb(231%2C240%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22128.5%22%20cy%3D%2254.7%22%20style%3D%22fill%3Argb(215%2C230%2C255)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%2243.4%22%20cy%3D%2258.6%22%20style%3D%22fill%3Argb(185%2C211%2C255)%22%2F%3E%3Ccircle%20r%3D%2217.9%22%20cx%3D%22106.9%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(29%2C93%2C255)%22%2F%3E%3Ccircle%20r%3D%2215.4%22%20cx%3D%22106.9%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(0%2C200%2C36)%22%2F%3E%3Ccircle%20r%3D%2212.5%22%20cx%3D%22106.9%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(197%2C204%2C0)%22%2F%3E%3Ccircle%20r%3D%229.0%22%20cx%3D%22106.9%22%20cy%3D%2229.8%22%20style%3D%22fill%3Argb(254%2C62%2C0)%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22mol_halo%22%20style%3D%22stroke%3Awhite%3Bopacity%3A0.5%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22mol_halo_xeno_afae25b97a%22%2F%3E%3Cuse%20href%3D%22%23lines_xeno_afae25b97a%22%20style%3D%22stroke-width%3A4.0%22%2F%3E%3Cuse%20href%3D%22%23text_xeno_afae25b97a%22%20style%3D%22stroke-width%3A2.0%22%2F%3E%3C%2Fg%3E%3Cg%20class%3D%22lines%22%20style%3D%22stroke%3A%23000000%3Bstroke-width%3A2.0%3Bstroke-opacity%3A1%3Bstroke-linecap%3Around%3Bstroke-linejoin%3Around%22%3E%3Cg%20id%3D%22lines_xeno_afae25b97a%22%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m96.1%2073.5l-21.6%20-12.5%22%2F%3E%3Cpath%20class%3D%22bond-0%20atom-0%20atom-1%22%20d%3D%22m96.1%2069.1l-17.9%20-10.3%22%2F%3E%3Cpath%20class%3D%22bond-1%20atom-1%20atom-2%22%20d%3D%22m74.5%2061l-20.3%206.6%22%2F%3E%3Cpath%20class%3D%22bond-2%20atom-2%20atom-3%22%20d%3D%22m47.6%2064.3l-11.6%20-15.8%22%2F%3E%3Cpath%20class%3D%22bond-3%20atom-3%20atom-4%22%20d%3D%22m36%2048.5l11.6%20-15.8%22%2F%3E%3Cpath%20class%3D%22bond-3%20atom-3%20atom-4%22%20d%3D%22m40.7%2048.5l9.9%20-13.6%22%2F%3E%3Cpath%20class%3D%22bond-4%20atom-4%20atom-5%22%20d%3D%22m54.2%2029.4l20.3%206.6%22%2F%3E%3Cpath%20class%3D%22bond-5%20atom-5%20atom-6%22%20d%3D%22m74.5%2036l18.1%20-10.4%22%2F%3E%3Cpath%20class%3D%22bond-5%20atom-5%20atom-6%22%20d%3D%22m78.2%2038.2l16.2%20-9.4%22%2F%3E%3Cpath%20class%3D%22bond-6%20atom-6%20atom-7%22%20d%3D%22m99.6%2025.6l18.1%2010.4%22%2F%3E%3Cpath%20class%3D%22bond-7%20atom-7%20atom-8%22%20d%3D%22m117.7%2036l17.5%2010.1%22%2F%3E%3Cpath%20class%3D%22bond-8%20atom-8%20atom-9%22%20d%3D%22m135.2%2050.8l-17.5%2010.2%22%2F%3E%3Cpath%20class%3D%22bond-9%20atom-9%20atom-0%22%20d%3D%22m117.7%2061l-21.6%2012.5%22%2F%3E%3Cpath%20class%3D%22bond-10%20atom-5%20atom-1%22%20d%3D%22m74.5%2036l0%2025%22%2F%3E%3Cpath%20class%3D%22bond-11%20atom-9%20atom-7%22%20d%3D%22m117.7%2061l0%20-25%22%2F%3E%3Cpath%20d%3D%22m95%2072.8l1.1%200.7%20l1.1%20-0.7%22%2F%3E%3Cpath%20d%3D%22m36.6%2049.3l-0.6%20-0.8%20l0.6%20-0.8%22%2F%3E%3C%2Fg%3E%3C%2Fg%3E%3Cg%20class%3D%22text%22%3E%3Cg%20id%3D%22text_xeno_afae25b97a%22%3E%3Cpath%20class%3D%22atom-2%22%20d%3D%22M%2049.2%2065.2%20L%2051.5%2068.9%20Q%2051.7%2069.3%2C%2052.1%2069.9%20Q%2052.4%2070.6%2C%2052.5%2070.6%20L%2052.5%2065.2%20L%2053.4%2065.2%20L%2053.4%2072.2%20L%2052.4%2072.2%20L%2049.9%2068.1%20Q%2049.7%2067.7%2C%2049.3%2067.1%20Q%2049.0%2066.6%2C%2049.0%2066.4%20L%2049.0%2072.2%20L%2048.0%2072.2%20L%2048.0%2065.2%20L%2049.2%2065.2%20%22%2F%3E%3Cpath%20class%3D%22atom-2%22%20d%3D%22M%2048.0%2072.9%20L%2048.9%2072.9%20L%2048.9%2075.9%20L%2052.5%2075.9%20L%2052.5%2072.9%20L%2053.5%2072.9%20L%2053.5%2080.0%20L%2052.5%2080.0%20L%2052.5%2076.7%20L%2048.9%2076.7%20L%2048.9%2080.0%20L%2048.0%2080.0%20L%2048.0%2072.9%20%22%2F%3E%3Cpath%20class%3D%22atom-4%22%20d%3D%22M%2049.2%2024.8%20L%2051.5%2028.5%2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