DrugBank: Phenylacetaldehyde (DB02178)

targets (1)

Identification

Name

Phenylacetaldehyde

Accession Number

DB02178 (EXPT01801)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Brand names

Not Available

Brand name mixtures

Not Available

Categories

Not Available

CAS number

122-78-1

Weight

Average: 120.1485
Monoisotopic: 120.057514878

Chemical Formula

C₈H₈O

InChI Key

InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

Plain Text

IUPAC Name

2-phenylacetaldehyde

SMILES

O=CCC1=CC=CC=C1

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Melting point

33.5 oC

Experimental Properties

Property	Value	Source
logP	1.78 [HANSCH,C ET AL. (1995)]	PhysProp

Predicted Properties

Property	Value	Source
water solubility	2.08e+00 g/l	ALOGPS
logP	1.75	ALOGPS
logP	1.45	ChemAxon Molconvert
logS	-1.76	ALOGPS
pKa		ChemAxon Molconvert
hydrogen acceptor count	1	ChemAxon Molconvert
hydrogen donor count	0	ChemAxon Molconvert
polar surface area	17.07	ChemAxon Molconvert
rotatable bond count	2	ChemAxon Molconvert
refractivity	36.44	ChemAxon Molconvert
polarizability	12.91	ChemAxon Molconvert

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C00601
PubChem Compound	998
PubChem Substance	46505999
ChemSpider	13876539
ChEBI	16424
ChEMBL	16424
HET	HY1

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1D6U

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Drug	Interaction

Food Interactions

Not Available

Targets
1. Copper amine oxidase Pharmacological action: unknown The enzyme prefers aromatic over aliphatic amines Organism class: bacterial UniProt ID: P46883 Gene: tynA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Targets

1. Copper amine oxidase

Pharmacological action: unknown

The enzyme prefers aromatic over aliphatic amines

Organism class: bacterial
UniProt ID: P46883 Link_out

Gene: tynA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on November 10, 2010 14:33

This project is supported by Genome Alberta & Genome Canada, a not-for-profit organization that is leading Canada's national genomics strategy with $600 million in funding from the federal government. This project is also supported in part by GenomeQuest, Inc., an enterprise genomic information company serving the life science community.