NAV

(4-fluorophenyl)(pyridin-4-yl)methanone

Identification

Generic Name
(4-fluorophenyl)(pyridin-4-yl)methanone
DrugBank Accession Number
DB06917
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 201.1964
Monoisotopic: 201.058992088
Chemical Formula
C12H8FNO
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Pyridinecarboxylic acids and derivatives / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Organic oxides
show 1 more
Substituents
Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Aryl-phenylketone / Azacycle / Benzenoid / Benzoyl / Fluorobenzene / Halobenzene / Heteroaromatic compound
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
J88AAY34QE
CAS number
Not Available
InChI Key
WTRWBYGUMQEFFI-UHFFFAOYSA-N
InChI
InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
IUPAC Name
4-(4-fluorobenzoyl)pyridine
SMILES
FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1

References

General References
Not Available
PubChem Compound
7023019
PubChem Substance
99443388
ChemSpider
5385890
BindingDB
50294173
ChEMBL
CHEMBL563196
ZINC
ZINC000002583439
PDBe Ligand
22F

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 Solubility0.547 mg/mLALOGPS
logP2ALOGPS
logP2.36Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)3.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.96 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.69 m3·mol-1Chemaxon
Polarizability19.56 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9946
Blood Brain Barrier+0.994
Caco-2 permeable+0.869
P-glycoprotein substrateNon-substrate0.7721
P-glycoprotein inhibitor INon-inhibitor0.8852
P-glycoprotein inhibitor IINon-inhibitor0.9727
Renal organic cation transporterNon-inhibitor0.7583
CYP450 2C9 substrateNon-substrate0.8701
CYP450 2D6 substrateNon-substrate0.8805
CYP450 3A4 substrateNon-substrate0.733
CYP450 1A2 substrateInhibitor0.9314
CYP450 2C9 inhibitorNon-inhibitor0.7123
CYP450 2D6 inhibitorNon-inhibitor0.8338
CYP450 2C19 inhibitorInhibitor0.8055
CYP450 3A4 inhibitorInhibitor0.5404
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6531
Ames testNon AMES toxic0.8671
CarcinogenicityNon-carcinogens0.8538
BiodegradationNot ready biodegradable0.9125
Rat acute toxicity2.2661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9274
hERG inhibition (predictor II)Non-inhibitor0.8188
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-MSsplash10-00di-7920000000-3a5ae803d29d31fea4af
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-19c759861196295a551a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0590000000-0d78b2f116c1a8cd2a13
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-31b431928a00a20a5c64
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-4126d633ce187a78763a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-6090000000-69a655fa223ff1bf9a90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-0900000000-0a5d50a8e121876e8da4
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]-146.62236
predicted
DeepCCS 1.0 (2019)
[M+H]+149.01793
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.93047
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52