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Identification
Name4-Fluorobenzylamine
Accession NumberDB03243  (EXPT01394)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 126.1515
Monoisotopic: 126.071902498
Chemical FormulaC7H9FN
InChI KeyIIFVWLUQBAIPMJ-UHFFFAOYSA-O
InChI
InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1
IUPAC Name
(4-fluorophenyl)methanaminium
SMILES
[NH3+]CC1=CC=C(F)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Quaternary ammonium salt
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9142
Blood Brain Barrier+0.9821
Caco-2 permeable+0.7951
P-glycoprotein substrateNon-substrate0.8195
P-glycoprotein inhibitor INon-inhibitor0.9453
P-glycoprotein inhibitor IINon-inhibitor0.9141
Renal organic cation transporterNon-inhibitor0.7084
CYP450 2C9 substrateNon-substrate0.8778
CYP450 2D6 substrateNon-substrate0.6626
CYP450 3A4 substrateNon-substrate0.782
CYP450 1A2 substrateInhibitor0.8444
CYP450 2C9 substrateNon-inhibitor0.5412
CYP450 2D6 substrateNon-inhibitor0.6507
CYP450 2C19 substrateInhibitor0.506
CYP450 3A4 substrateNon-inhibitor0.839
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5537
Ames testNon AMES toxic0.8088
CarcinogenicityNon-carcinogens0.6251
BiodegradationNot ready biodegradable0.7465
Rat acute toxicity2.4970 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8134
hERG inhibition (predictor II)Non-inhibitor0.7097
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.184 mg/mLALOGPS
logP-1.6ALOGPS
logP1.24ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area27.64 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.04 m3·mol-1ChemAxon
Polarizability12.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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 17:20