ChemFOnt: Showing chemical card for N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid (CFc000119939)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:43:50 UTC

Chemfont ID

CFc000119939

Molecule Identification

Common Name

N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid

Definition

N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enimidic acid. It is generated by cyp1a2, cyp2b6, cyp2c9, cyp2c19, cyp2d6, and cyp2e1 enzymes via an alkene-epoxidation-pattern1 reaction. This alkene-epoxidation-pattern1 occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidate	Generator

Chemical Formula

C₁₃H₁₈N₂O₃

Average Molecular Weight

250.298

Monoisotopic Molecular Weight

250.131742448

IUPAC Name

N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid

Traditional Name

N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid

CAS Registry Number

None

SMILES

NCCCCN=C(O)C1OC1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(17)12-11(18-12)9-3-5-10(16)6-4-9/h3-6,11-12,16H,1-2,7-8,14H2,(H,15,17)

InChI Key

KZQOQEREDBJYEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxirane carboxylic acid or derivatives
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Oxirane
Ether
Amine
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0139530)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	0.56	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-6.5	ChemAxon
pKa (Strongest Basic)	12.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.84 m³·mol⁻¹	ChemAxon
Polarizability	27.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0139530

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093079

KNApSAcK ID

Not Available

Chemspider ID

74854105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839442

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid (CFc000119939)

MOL for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

3D MOL for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

3D SDF for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

3D-SDF for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

PDB for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

3D PDB for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

SMILES for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

INCHI for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

Structure for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)

3D Structure for CFc000119939 (N-(4-aminobutyl)-3-(4-hydroxyphenyl)oxirane-2-carboximidic acid)