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 carbonyl BTMR0368
Enzymes: 1.1.1.184
Reagents

Metabolite: InChI=1S/C22H26...

Thiol glucuronidation BTMR0179
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C28H32...

GSH-conjugation of sulfhydryl BTMR0221
Enzymes: 2.5.1.18
Reagents

Metabolite: InChI=1S/C32H39...

Hydroxylation of acyclic aliphatic secondary carbon BTMR1063
Reagents

Metabolite: InChI=1S/C22H24...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C22H24...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C22H24...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C22H24...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C12H15...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C22H24...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H24...

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

Metabolite: InChI=1S/C22H22...

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

Metabolite: InChI=1S/C22H24...