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Identification
NameBenzofuran
Accession NumberDB04179  (EXPT00790)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 118.1326
Monoisotopic: 118.041864814
Chemical FormulaC8H6O
InChI KeyIANQTJSKSUMEQM-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassBenzofurans
SubclassNot Available
Direct parentBenzofurans
Alternative parentsBenzene and Substituted Derivatives; Furans; Polyamines
Substituentsbenzene; furan; polyamine
Classification descriptionThis compound belongs to the benzofurans. These are organic compounds containing a benzene ring fused to a furan.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9891
Caco-2 permeable + 0.7002
P-glycoprotein substrate Non-substrate 0.7782
P-glycoprotein inhibitor I Non-inhibitor 0.9105
P-glycoprotein inhibitor II Non-inhibitor 0.7784
Renal organic cation transporter Non-inhibitor 0.8255
CYP450 2C9 substrate Non-substrate 0.8245
CYP450 2D6 substrate Non-substrate 0.9039
CYP450 3A4 substrate Non-substrate 0.7888
CYP450 1A2 substrate Inhibitor 0.7156
CYP450 2C9 substrate Non-inhibitor 0.9453
CYP450 2D6 substrate Non-inhibitor 0.8558
CYP450 2C19 substrate Non-inhibitor 0.5512
CYP450 3A4 substrate Non-inhibitor 0.9711
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5839
Ames test Non AMES toxic 0.6036
Carcinogenicity Non-carcinogens 0.8329
Biodegradation Ready biodegradable 0.5398
Rat acute toxicity 2.4128 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8204
hERG inhibition (predictor II) Non-inhibitor 0.9476
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.815ALOGPS
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
Spectra
Spectra1D NMR
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 ReferenceNot Available
External Links
ResourceLink
PubChem Compound9223
PubChem Substance46505707
BindingDB50167940
ChEBI36790
ChEMBL
HETBZF
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Lysozyme

Kind: protein

Organism: Enterobacteria phage T4

Pharmacological action: unknown

Components

Name UniProt ID Details
Lysozyme P00720 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23