Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-Fluoroaniline
- DrugBank Accession Number
- DB02403
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Fluoroaniline (DB02403)
- Weight
- Average: 111.1169
Monoisotopic: 111.048427402 - Chemical Formula
- C6H6FN
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
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
- External Links
- 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
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -34.6 °C PhysProp boiling point (°C) 175 °C PhysProp logP 1.26 HANSCH,C ET AL. (1995) pKa 3.2 (at 25 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 12.7 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.29 Chemaxon logS -0.94 ALOGPS pKa (Strongest Acidic) 19.81 Chemaxon pKa (Strongest Basic) 2.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 30.97 m3·mol-1 Chemaxon Polarizability 10.38 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9852 Blood Brain Barrier + 0.982 Caco-2 permeable + 0.8344 P-glycoprotein substrate Non-substrate 0.8865 P-glycoprotein inhibitor I Non-inhibitor 0.8856 P-glycoprotein inhibitor II Non-inhibitor 0.9869 Renal organic cation transporter Non-inhibitor 0.8778 CYP450 2C9 substrate Non-substrate 0.88 CYP450 2D6 substrate Non-substrate 0.8722 CYP450 3A4 substrate Non-substrate 0.752 CYP450 1A2 substrate Inhibitor 0.8412 CYP450 2C9 inhibitor Non-inhibitor 0.6213 CYP450 2D6 inhibitor Non-inhibitor 0.9435 CYP450 2C19 inhibitor Non-inhibitor 0.7884 CYP450 3A4 inhibitor Non-inhibitor 0.9336 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6046 Ames test AMES toxic 0.5086 Carcinogenicity Carcinogens 0.5295 Biodegradation Not ready biodegradable 0.9754 Rat acute toxicity 2.2914 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9651 hERG inhibition (predictor II) Non-inhibitor 0.8739
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 120.64981 predictedDeepCCS 1.0 (2019) [M+H]+ 122.7725 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.25003 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16