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
Reduction of sulfoxide to thioether BTMR0152
Enzymes: 1.2.3.1
Reagents

Metabolite: InChI=1S/C22H29...

Pyridine N-oxidation BTMR0096
Reagents

Metabolite: InChI=1S/C22H29...

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

Metabolite: InChI=1S/C22H29...

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

Metabolite: InChI=1S/C22H29...

O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C11H16...

O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C11H13...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C22H29...

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

Metabolite: InChI=1S/C17H18...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C22H29...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C22H29...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C22H29...

S-Oxidation of sulfoxide to sulfone BTMR0060
Enzymes: CYP2C9 CYP3A4
Reagents

Metabolite: InChI=1S/C22H29...

Formation of imminium ion from N-substituted piperidine BTMR1187
Enzymes: CYP2C19 CYP3A4
Reagents

Metabolite: InChI=1S/C22H27...

Ring opening of N-substituted piperidine BTMR1188
Enzymes: CYP3A4
Reagents

Metabolite: InChI=1S/C22H29...