NAV

2-Fluoroaniline

Identification

Generic Name
2-Fluoroaniline
DrugBank Accession Number
DB02403
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 111.1169
Monoisotopic: 111.048427402
Chemical Formula
C6H6FN
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound / Organofluoride
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
primary arylamine, fluoroaniline (CHEBI:27526)
Affected organisms
Not Available

Chemical Identifiers

UNII
SE32ZK6617
CAS number
348-54-9
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

References

General References
Not Available
KEGG Compound
C11010
PubChem Compound
9584
PubChem Substance
46507971
ChemSpider
9208
BindingDB
50167958
ChEBI
27526
ChEMBL
CHEMBL195328
ZINC
ZINC000000157599
PDBe Ligand
1AN
PDB Entries
1lgw

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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)19.81Chemaxon
pKa (Strongest Basic)2.98Chemaxon
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-MSsplash10-03di-9600000000-0ca6b7a22499c8691128
GC-MS Spectrum - EI-BGC-MSsplash10-03di-9800000000-884fd855b4041bc1dc84
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-3e8a3088b1a7ef047f8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-8f1b7e51c31b410bec91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9800000000-f3e557ab32dbb5db2690
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-8f36523806bc33474bea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-11or-9000000000-c423cf7f8b771f94462d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-9000000000-5ae868bb02ee58813692
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.64981
predicted
DeepCCS 1.0 (2019)
[M+H]+122.7725
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.25003
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16