4-Fluorobenzylamine

Identification

Name
4-Fluorobenzylamine
Accession Number
DB03243  (EXPT01394)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 126.1515
Monoisotopic: 126.071902498
Chemical Formula
C7H9FN
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448749
PubChem Substance
46509155
ChemSpider
395455
ChEMBL
CHEMBL1232666
HET
FBA
PDB Entries
1tnh

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.5412
CYP450 2D6 inhibitorNon-inhibitor0.6507
CYP450 2C19 inhibitorInhibitor0.506
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Fluorobenzenes / Aralkylamines / Aryl fluorides / Organopnictogen compounds / Organofluorides / Monoalkylamines / Hydrocarbon derivatives / Organic cations
Substituents
Benzylamine / Phenylmethylamine / Aralkylamine / Fluorobenzene / Halobenzene / Aryl fluoride / Aryl halide / Amine / Organic nitrogen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 Da
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:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:10