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
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Reagents

Metabolite: InChI=1S/C5H12C...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
O-Hydroxylation of monosubstituted benzene BTMR1034
Reagents

Metabolite: InChI=1S/C19H22...

N-Oxidation of aliphatic tertiary amine BTMR1100
Enzymes: CYP1A2 CYP2D6 CYP3A4
Reagents

Metabolite: InChI=1S/C19H22...

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

Metabolite: InChI=1S/C19H22...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C18H20...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C3H8Cl...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C16H14...

N-Dealkylation of acyclic tertiary amine BTMR1142
Reagents

Metabolite: InChI=1S/C17H19...

N-Dealkylation of acyclic tertiary amine BTMR1142
Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C19H22...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C19H22...

Hydroxylation of carbon adjacent to halogen BTMR1079
Enzymes: CYP2E1
Reagents

Metabolite: InChI=1S/C19H22...

Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C25H30...

N-Glucuronidation of tertiary aliphatic amine BTMR0244
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C25H30...

GSH-conjugation of organohalide BTMR0224
Enzymes: 2.5.1.18
Reagents

Metabolite: InChI=1S/C29H38...