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Identification
Name3-Phenylpropylamine
Accession NumberDB04410  (EXPT02655)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 136.2142
Monoisotopic: 136.112624453
Chemical FormulaC9H14N
InChI KeyLYUQWQRTDLVQGA-UHFFFAOYSA-O
InChI
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1
IUPAC Name
3-phenylpropan-1-aminium
SMILES
[NH3+]CCCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylpropylamines
Direct parentPhenylpropylamines
Alternative parentsPolyamines
Substituentspolyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-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 + 0.9374
Blood Brain Barrier + 0.9466
Caco-2 permeable + 0.8608
P-glycoprotein substrate Non-substrate 0.7174
P-glycoprotein inhibitor I Non-inhibitor 0.9529
P-glycoprotein inhibitor II Non-inhibitor 0.9338
Renal organic cation transporter Non-inhibitor 0.5512
CYP450 2C9 substrate Non-substrate 0.8488
CYP450 2D6 substrate Substrate 0.6953
CYP450 3A4 substrate Non-substrate 0.7821
CYP450 1A2 substrate Inhibitor 0.7149
CYP450 2C9 substrate Non-inhibitor 0.6848
CYP450 2D6 substrate Inhibitor 0.7589
CYP450 2C19 substrate Inhibitor 0.5282
CYP450 3A4 substrate Non-inhibitor 0.8738
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7113
Ames test Non AMES toxic 0.8933
Carcinogenicity Non-carcinogens 0.8168
Biodegradation Ready biodegradable 0.9499
Rat acute toxicity 2.2158 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6608
hERG inhibition (predictor II) Non-inhibitor 0.8187
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.58e-02 g/lALOGPS
logP-1.1ALOGPS
logP1.83ChemAxon
logS-4ALOGPS
pKa (strongest basic)10.05ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count1ChemAxon
polar surface area27.64ChemAxon
rotatable bond count3ChemAxon
refractivity55.18ChemAxon
polarizability16.74ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Zdravko Crnic, Srecko I. Kirin, “N-substituted derivatives of N-methyl-3-(p-trifluoromethylphenoxy)-3-phenylpropylamine and the procedure for their preparation.” U.S. Patent US5618968, issued March, 1989.

US5618968
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound448752
PubChem Substance46506901
HETPRA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

2. 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

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