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/C30H45...

GSH-conjugation of organohalide BTMR0224
Enzymes: 2.5.1.18
Reagents

Metabolite: InChI=1S/C34H53...

Sulfation of secondary alcohol BTMR0502
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C24H37...

Oxidation of secondary alcohol to ketone BTMR0079
Reagents

Metabolite: InChI=1S/C24H35...

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

Metabolite: InChI=1S/C24H37...

O-Dealkylation BTMR0052
O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C15H27...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H37...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H37...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H37...

Hydroxylation of alicyclic secondary carbon BTMR1068
Reagents

Metabolite: InChI=1S/C24H37...

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

Metabolite: InChI=1S/C24H37...

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

Metabolite: InChI=1S/C24H37...

Epoxidation of alkene BTMR0109
Reagents

Metabolite: InChI=1S/C24H37...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C24H37...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C12H14...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C12H23...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C24H37...

Hydroxylation of carbon adjacent to halogen BTMR1079
Enzymes: CYP2E1
Reagents

Metabolite: InChI=1S/C24H37...