Mabuterol

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Mabuterol

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SMILES:CC(C)(C)NCC(O)C1=CC(C(F)(F)F)=C(N)C(Cl)=C1

InChI:InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3

InChI key:JSJCTEKTBOKRST-UHFFFAOYSA-N

Categories (non-exhaustive):

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
N-Acetylation of arylamine BTMR0187
Enzymes: Unspecified acetyltransferase
Reagents

Metabolite: InChI=1S/C15H20...

Alkyl-OH-glucuronidation BTMR0165
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C19H26...

Glucuronidation of primary aromatic amine BTMR0171
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C19H26...

Sulfation of secondary alcohol BTMR0502
Enzymes: 2.8.2.2
Reagents

Metabolite: InChI=1S/C13H18...

Oxidation of secondary alcohol to ketone BTMR0079
Reagents

Metabolite: InChI=1S/C13H16...

Hydroxylation of aromatic carbon para to halide group BTMR1041
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C13H18...

N-Hydroxylation of primary arylamine BTMR0042
Reagents

Metabolite: InChI=1S/C13H18...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C13H18...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C13H18...

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents
pubchem

tert-Butylamine

N-Dealkylation of acyclic secondary amine BTMR1140
Reagents

Metabolite: InChI=1S/C9H7Cl...