Benzofuran

Identification

Name
Benzofuran
Accession Number
DB04179  (EXPT00790)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AT 33852 / NSC-1255
Categories
Not Available
UNII
LK6946W774
CAS number
Not Available
Weight
Average: 118.1326
Monoisotopic: 118.041864814
Chemical Formula
C8H6O
InChI Key
IANQTJSKSUMEQM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
IUPAC Name
1-benzofuran
SMILES
O1C=CC2=C1C=CC=C2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
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

Synthesis Reference

Wilhelm Kaupmann, Klaus-Wolf VON Eickstedt, Salah-Eldin Rahman, "Amino carbonyl derivatives of benzofurans, processes for their production, and pharmaceutical compositions containing the same 2-phenyl-3-[3-dialkylaminopropanoyl]benzofuran compounds." U.S. Patent US4009184, issued October, 1968.

US4009184
General References
Not Available
External Links
Human Metabolome Database
HMDB32929
KEGG Compound
C14512
PubChem Compound
9223
PubChem Substance
46505707
ChemSpider
8868
BindingDB
50167940
ChEBI
35260
ChEMBL
CHEMBL363614
HET
BZF
PDB Entries
182l

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 Solubility0.815 mg/mLALOGPS
logP2.75ALOGPS
logP2.13ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.9 m3·mol-1ChemAxon
Polarizability12.33 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9891
Caco-2 permeable+0.7002
P-glycoprotein substrateNon-substrate0.7782
P-glycoprotein inhibitor INon-inhibitor0.9105
P-glycoprotein inhibitor IINon-inhibitor0.7784
Renal organic cation transporterNon-inhibitor0.8255
CYP450 2C9 substrateNon-substrate0.8245
CYP450 2D6 substrateNon-substrate0.9039
CYP450 3A4 substrateNon-substrate0.7888
CYP450 1A2 substrateInhibitor0.7156
CYP450 2C9 inhibitorNon-inhibitor0.9453
CYP450 2D6 inhibitorNon-inhibitor0.8558
CYP450 2C19 inhibitorNon-inhibitor0.5512
CYP450 3A4 inhibitorNon-inhibitor0.9711
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5839
Ames testNon AMES toxic0.6036
CarcinogenicityNon-carcinogens0.8329
BiodegradationReady biodegradable0.5398
Rat acute toxicity2.4128 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8204
hERG inhibition (predictor II)Non-inhibitor0.9476
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
GC-MS Spectrum - EI-BGC-MSsplash10-014i-9500000000-3d2e5f26beb578276710
Mass Spectrum (Electron Ionization)MSsplash10-014i-9700000000-e2e60a740f22f28eaf54
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Not Available
Direct Parent
Benzofurans
Alternative Parents
Benzenoids / Heteroaromatic compounds / Furans / Oxacyclic compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Benzofuran / Benzenoid / Heteroaromatic compound / Furan / Oxacycle / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic heteropolycyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
1-benzofurans, benzofuran (CHEBI:35260)

Targets

Details
1. 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:38