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Identification
Name4-Phenylbutylamine
Accession NumberDB04311  (EXPT02510)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 149.2328
Monoisotopic: 149.120449485
Chemical FormulaC10H15N
InChI KeyAGNFWIZBEATIAK-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
IUPAC Name
4-phenylbutan-1-amine
SMILES
NCCCCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPolyamines; Monoalkylamines
Substituentspolyamine; primary amine; primary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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 + 0.9913
Blood Brain Barrier + 0.9421
Caco-2 permeable + 0.8194
P-glycoprotein substrate Non-substrate 0.6293
P-glycoprotein inhibitor I Non-inhibitor 0.9671
P-glycoprotein inhibitor II Non-inhibitor 0.9555
Renal organic cation transporter Non-inhibitor 0.5076
CYP450 2C9 substrate Non-substrate 0.8669
CYP450 2D6 substrate Substrate 0.7216
CYP450 3A4 substrate Non-substrate 0.8016
CYP450 1A2 substrate Inhibitor 0.8366
CYP450 2C9 substrate Non-inhibitor 0.7399
CYP450 2D6 substrate Inhibitor 0.8387
CYP450 2C19 substrate Inhibitor 0.5493
CYP450 3A4 substrate Non-inhibitor 0.6772
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6876
Ames test Non AMES toxic 0.887
Carcinogenicity Non-carcinogens 0.8065
Biodegradation Ready biodegradable 0.6993
Rat acute toxicity 2.4761 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7666
hERG inhibition (predictor II) Non-inhibitor 0.7572
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.32e-01 g/lALOGPS
logP2.3ALOGPS
logP2.28ChemAxon
logS-2.5ALOGPS
pKa (strongest basic)10.21ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count4ChemAxon
refractivity48.49ChemAxon
polarizability18.48ChemAxon
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
PubChem Compound83242
PubChem Substance46507483
HETPBN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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