(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE

Identification

Name
(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE
Accession Number
DB08176
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 177.2181
Monoisotopic: 177.095377594
Chemical Formula
C11H12FN
InChI Key
CFVUPEQWSFCCFT-MDWZMJQESA-N
InChI
InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2/b13-8+
IUPAC Name
1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene
SMILES
[H]N=C([H])C(=C)CCC1=CC=C(F)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAmine oxidase [flavin-containing] BNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46937129
PubChem Substance
99444647
ChemSpider
25057653
HET
MFG
PDB Entries
2vz2

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0226 mg/mLALOGPS
logP2.49ALOGPS
logP2.95ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.85 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.71 m3·mol-1ChemAxon
Polarizability18.77 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9331
Blood Brain Barrier+0.953
Caco-2 permeable+0.6383
P-glycoprotein substrateNon-substrate0.6745
P-glycoprotein inhibitor INon-inhibitor0.6911
P-glycoprotein inhibitor IINon-inhibitor0.8492
Renal organic cation transporterNon-inhibitor0.563
CYP450 2C9 substrateNon-substrate0.8677
CYP450 2D6 substrateNon-substrate0.7621
CYP450 3A4 substrateNon-substrate0.6555
CYP450 1A2 substrateInhibitor0.5842
CYP450 2C9 inhibitorNon-inhibitor0.7595
CYP450 2D6 inhibitorNon-inhibitor0.6677
CYP450 2C19 inhibitorNon-inhibitor0.6097
CYP450 3A4 inhibitorInhibitor0.5819
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6716
Ames testNon AMES toxic0.5273
CarcinogenicityNon-carcinogens0.7099
BiodegradationNot ready biodegradable0.9496
Rat acute toxicity2.4191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7444
hERG inhibition (predictor II)Non-inhibitor0.8635
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Primary amine oxidase activity
Specific Function
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral...
Gene Name
MAOB
Uniprot ID
P27338
Uniprot Name
Amine oxidase [flavin-containing] B
Molecular Weight
58762.475 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. [PubMed:10592235]

Drug created on September 15, 2010 15:29 / Updated on December 01, 2017 16:01