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
GSH-conjugation of organohalide BTMR0224
Enzymes: 2.5.1.18
Reagents

Metabolite: InChI=1S/C29H43...

Hydroxylation of acyclic aliphatic secondary carbon BTMR1063
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents

Metabolite: InChI=1S/C19H27...

O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C18H25...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C19H27...

N-Dealkylation of alicyclic tertiary amine BTMR1144
N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C16H23...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C19H27...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C19H27...

Formation of iminium from pyrrolidine ring BTMR1189
Enzymes: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C19H25...

Formation of iminium from pyrrolidine ring BTMR1189
Enzymes: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C19H25...

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

Metabolite: InChI=1S/C19H27...

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

Metabolite: InChI=1S/C19H27...

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

Metabolite: InChI=1S/C19H27...

Hydroxylation of carbon adjacent to halogen BTMR1079
Enzymes: CYP2E1
Reagents

Metabolite: InChI=1S/C19H27...