Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C18H26...

Sulfation of secondary alcohol BTMR0502
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C12H18...

Oxidation of secondary alcohol to ketone BTMR0079
Reagents

Metabolite: InChI=1S/C12H16...

Hydroxylation of benzene on carbon ortho to electron donating group BTMR1045
Reagents

Metabolite: InChI=1S/C12H18...

Hydroxylation of aromatic carbon para to halide group BTMR1041
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C12H18...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents
Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C12H18...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C12H18...

N-Dealkylation of acyclic secondary amine BTMR1140
N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C8H7Cl...