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Identification
Name2-Phenylethylamine
Accession NumberDB04325  (EXPT02542)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number64-04-0
WeightAverage: 122.1876
Monoisotopic: 122.096974389
Chemical FormulaC8H12N
InChI KeyInChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-O
InChI
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
IUPAC Name
2-phenylethan-1-aminium
SMILES
[NH3+]CCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentPhenethylamines
Alternative parentsPolyamines
Substituentspolyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9022
Blood Brain Barrier + 0.9358
Caco-2 permeable + 0.8705
P-glycoprotein substrate Non-substrate 0.7267
P-glycoprotein inhibitor I Non-inhibitor 0.9586
P-glycoprotein inhibitor II Non-inhibitor 0.9273
Renal organic cation transporter Non-inhibitor 0.5524
CYP450 2C9 substrate Non-substrate 0.8336
CYP450 2D6 substrate Substrate 0.6961
CYP450 3A4 substrate Non-substrate 0.7843
CYP450 1A2 substrate Inhibitor 0.7527
CYP450 2C9 substrate Non-inhibitor 0.7402
CYP450 2D6 substrate Inhibitor 0.6126
CYP450 2C19 substrate Inhibitor 0.5132
CYP450 3A4 substrate Non-inhibitor 0.9109
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6645
Ames test Non AMES toxic 0.8619
Carcinogenicity Non-carcinogens 0.7581
Biodegradation Ready biodegradable 0.9225
Rat acute toxicity 2.2561 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6231
hERG inhibition (predictor II) Non-inhibitor 0.8105
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-60 °CPhysProp
boiling point197.5 °CPhysProp
logP1.41HANSCH,C ET AL. (1995)
pKa9.83 (at 25 °C)CRC Handbook Chem Physics (2000)
Predicted Properties
PropertyValueSource
water solubility7.80e-02 g/lALOGPS
logP-1.4ALOGPS
logP1.39ChemAxon
logS-3.3ALOGPS
pKa (strongest basic)9.79ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count1ChemAxon
polar surface area27.64ChemAxon
rotatable bond count2ChemAxon
refractivity50.58ChemAxon
polarizability14.69ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC05332
PubChem Compound448751
PubChem Substance46507825
ChEBI18397
ChEMBL
HETPEA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Primary amine oxidase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Primary amine oxidase P46883 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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

2. Trypsin-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-2 P07478 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24