3-Fluoro-2-Methyl-Aniline
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Identification
- Generic Name
- 3-Fluoro-2-Methyl-Aniline
- DrugBank Accession Number
- DB01986
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 125.1435
Monoisotopic: 125.064077466 - Chemical Formula
- C7H8FN
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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
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- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- Aminotoluenes
- Alternative Parents
- Aniline and substituted anilines / Fluorobenzenes / Aryl fluorides / Primary amines / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
- Substituents
- Amine / Aminotoluene / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W95WMY5PM6
- CAS number
- Not Available
- InChI Key
- SLDLVGFPFFLYBM-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
- IUPAC Name
- 3-fluoro-2-methylaniline
- SMILES
- CC1=C(N)C=CC=C1F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 285553
- PubChem Substance
- 46506560
- ChemSpider
- 251695
- ZINC
- ZINC000000407040
- PDBe Ligand
- FLM
- PDB Entries
- 1ovj
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
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.7 mg/mL ALOGPS logP 1.63 ALOGPS logP 1.8 Chemaxon logS -1 ALOGPS pKa (Strongest Basic) 3.29 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 36.02 m3·mol-1 Chemaxon Polarizability 12.4 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 + 0.9915 Blood Brain Barrier + 0.9824 Caco-2 permeable + 0.8263 P-glycoprotein substrate Non-substrate 0.8481 P-glycoprotein inhibitor I Non-inhibitor 0.8776 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.885 CYP450 2C9 substrate Non-substrate 0.8375 CYP450 2D6 substrate Non-substrate 0.8433 CYP450 3A4 substrate Non-substrate 0.716 CYP450 1A2 substrate Inhibitor 0.8424 CYP450 2C9 inhibitor Non-inhibitor 0.7696 CYP450 2D6 inhibitor Non-inhibitor 0.9324 CYP450 2C19 inhibitor Non-inhibitor 0.8625 CYP450 3A4 inhibitor Non-inhibitor 0.9048 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6298 Ames test AMES toxic 0.7283 Carcinogenicity Carcinogens 0.5373 Biodegradation Not ready biodegradable 0.9835 Rat acute toxicity 2.6239 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.96 hERG inhibition (predictor II) Non-inhibitor 0.8575
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-8900000000-2ba154c9720cf288191e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-908d5009f58dcd44bf6c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-292f59a40b0297767381 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-7900000000-3a625fe83c16fa40b2e3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3900000000-c4331982a454566184cf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-8808348d84ee123255ff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zir-9100000000-ac09d97106fea7c33561 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 125.585045 predictedDeepCCS 1.0 (2019) [M+H]+ 128.37112 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.26198 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- 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 June 12, 2020 16:52