NAV

3-Fluoro-2-Methyl-Aniline

Identification

Generic Name
3-Fluoro-2-Methyl-Aniline
DrugBank Accession Number
DB01986
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 125.1435
Monoisotopic: 125.064077466
Chemical Formula
C7H8FN
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
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
PubChem Compound
285553
PubChem Substance
46506560
ChemSpider
251695
ZINC
ZINC000000407040
PDBe Ligand
FLM
PDB Entries
1ovj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility11.7 mg/mLALOGPS
logP1.63ALOGPS
logP1.8Chemaxon
logS-1ALOGPS
pKa (Strongest Basic)3.29Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity36.02 m3·mol-1Chemaxon
Polarizability12.4 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9915
Blood Brain Barrier+0.9824
Caco-2 permeable+0.8263
P-glycoprotein substrateNon-substrate0.8481
P-glycoprotein inhibitor INon-inhibitor0.8776
P-glycoprotein inhibitor IINon-inhibitor0.987
Renal organic cation transporterNon-inhibitor0.885
CYP450 2C9 substrateNon-substrate0.8375
CYP450 2D6 substrateNon-substrate0.8433
CYP450 3A4 substrateNon-substrate0.716
CYP450 1A2 substrateInhibitor0.8424
CYP450 2C9 inhibitorNon-inhibitor0.7696
CYP450 2D6 inhibitorNon-inhibitor0.9324
CYP450 2C19 inhibitorNon-inhibitor0.8625
CYP450 3A4 inhibitorNon-inhibitor0.9048
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6298
Ames testAMES toxic0.7283
CarcinogenicityCarcinogens 0.5373
BiodegradationNot ready biodegradable0.9835
Rat acute toxicity2.6239 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.96
hERG inhibition (predictor II)Non-inhibitor0.8575
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-MSsplash10-056r-8900000000-2ba154c9720cf288191e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-908d5009f58dcd44bf6c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-292f59a40b0297767381
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-7900000000-3a625fe83c16fa40b2e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-3900000000-c4331982a454566184cf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-8808348d84ee123255ff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zir-9100000000-ac09d97106fea7c33561
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]-125.585045
predicted
DeepCCS 1.0 (2019)
[M+H]+128.37112
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.26198
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 June 12, 2020 16:52