2-Fluoroaniline

Identification

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Name
2-Fluoroaniline
Accession Number
DB02403  (EXPT00067)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
348-54-9
Weight
Average: 111.1169
Monoisotopic: 111.048427402
Chemical Formula
C6H6FN
InChI Key
FTZQXOJYPFINKJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
IUPAC Name
2-fluoroaniline
SMILES
NC1=CC=CC=C1F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11010
PubChem Compound
9584
PubChem Substance
46507971
ChemSpider
9208
BindingDB
50167958
ChEBI
27526
ChEMBL
CHEMBL195328
HET
1AN
PDB Entries
1lgw

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
PropertyValueSource
melting point (°C)-34.6 °CPhysProp
boiling point (°C)175 °CPhysProp
logP1.26HANSCH,C ET AL. (1995)
pKa3.2 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility12.7 mg/mLALOGPS
logP1.26ALOGPS
logP1.29ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)19.26ChemAxon
pKa (Strongest Basic)2.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.97 m3·mol-1ChemAxon
Polarizability10.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9852
Blood Brain Barrier+0.982
Caco-2 permeable+0.8344
P-glycoprotein substrateNon-substrate0.8865
P-glycoprotein inhibitor INon-inhibitor0.8856
P-glycoprotein inhibitor IINon-inhibitor0.9869
Renal organic cation transporterNon-inhibitor0.8778
CYP450 2C9 substrateNon-substrate0.88
CYP450 2D6 substrateNon-substrate0.8722
CYP450 3A4 substrateNon-substrate0.752
CYP450 1A2 substrateInhibitor0.8412
CYP450 2C9 inhibitorNon-inhibitor0.6213
CYP450 2D6 inhibitorNon-inhibitor0.9435
CYP450 2C19 inhibitorNon-inhibitor0.7884
CYP450 3A4 inhibitorNon-inhibitor0.9336
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6046
Ames testAMES toxic0.5086
CarcinogenicityCarcinogens 0.5295
BiodegradationNot ready biodegradable0.9754
Rat acute toxicity2.2914 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9651
hERG inhibition (predictor II)Non-inhibitor0.8739
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
GC-MS Spectrum - EI-BGC-MSsplash10-03di-9800000000-884fd855b4041bc1dc84
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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Fluorobenzenes / Aryl fluorides / Primary amines / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
Substituents
Aniline or substituted anilines / Halobenzene / Fluorobenzene / Aryl halide / Aryl fluoride / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary arylamine, fluoroaniline (CHEBI:27526)

Targets

Details
1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:20