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

Categorías (no exhaustivas):

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
N-Acetylation of arylamine BTMR0187
Enzimas: Unspecified acetyltransferase
Reagents

Metabolite: InChI=1S/C15H20...

Alkyl-OH-glucuronidation BTMR0165
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C19H26...

Glucuronidation of primary aromatic amine BTMR0171
Enzimas: 2.4.1.17
Reagents

Metabolite: InChI=1S/C19H26...

Sulfation of secondary alcohol BTMR0502
Enzimas: 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
Enzimas: 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...