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Identification
Name4-Fluorobenzylamine
Accession NumberDB03243  (EXPT01394)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 126.1515
Monoisotopic: 126.071902498
Chemical FormulaC7H9FN
InChI KeyInChIKey=IIFVWLUQBAIPMJ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassHalobenzenes
Direct parentFluorobenzenes
Alternative parentsAryl Fluorides; Polyamines; Organofluorides
Substituentsaryl fluoride; aryl halide; polyamine; organofluoride; organohalogen; amine; organonitrogen compound
Classification descriptionThis compound belongs to the fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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 + 0.9142
Blood Brain Barrier + 0.9821
Caco-2 permeable + 0.7951
P-glycoprotein substrate Non-substrate 0.8195
P-glycoprotein inhibitor I Non-inhibitor 0.9453
P-glycoprotein inhibitor II Non-inhibitor 0.9141
Renal organic cation transporter Non-inhibitor 0.7084
CYP450 2C9 substrate Non-substrate 0.8778
CYP450 2D6 substrate Non-substrate 0.6626
CYP450 3A4 substrate Non-substrate 0.782
CYP450 1A2 substrate Inhibitor 0.8444
CYP450 2C9 substrate Non-inhibitor 0.5412
CYP450 2D6 substrate Non-inhibitor 0.6507
CYP450 2C19 substrate Inhibitor 0.506
CYP450 3A4 substrate Non-inhibitor 0.839
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5537
Ames test Non AMES toxic 0.8088
Carcinogenicity Non-carcinogens 0.6251
Biodegradation Not ready biodegradable 0.7465
Rat acute toxicity 2.4970 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8134
hERG inhibition (predictor II) Non-inhibitor 0.7097
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.84e-01 g/lALOGPS
logP-1.6ALOGPS
logP1.24ChemAxon
logS-2.9ALOGPS
pKa (strongest basic)9.44ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count1ChemAxon
polar surface area27.64ChemAxon
rotatable bond count1ChemAxon
refractivity46.04ChemAxon
polarizability12.74ChemAxon
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 Compound448749
PubChem Substance46509155
HETFBA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20