Benzofuran
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Benzofuran
- DrugBank Accession Number
- DB04179
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 118.1326
Monoisotopic: 118.041864814 - Chemical Formula
- C8H6O
- Synonyms
- 1-benzofuran
- Coumaron
- Coumarone
- Cumarone
- External IDs
- AT 33852
- NSC-1255
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Furan / Heteroaromatic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- 1-benzofurans, benzofuran (CHEBI:35260)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LK6946W774
- CAS number
- 271-89-6
- 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=CC=CC=C12
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
- HMDB0032929
- KEGG Compound
- C14512
- PubChem Compound
- 9223
- PubChem Substance
- 46505707
- ChemSpider
- 8868
- BindingDB
- 50167940
- ChEBI
- 35260
- ChEMBL
- CHEMBL363614
- ZINC
- ZINC000001591814
- PDBe Ligand
- BZF
- Wikipedia
- Benzofuran
- PDB Entries
- 182l
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.815 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.13 Chemaxon logS -2.2 ALOGPS pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 13.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 34.9 m3·mol-1 Chemaxon Polarizability 12.33 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.9453 CYP450 2D6 inhibitor Non-inhibitor 0.8558 CYP450 2C19 inhibitor Non-inhibitor 0.5512 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.0515188 predictedDarkChem Lite v0.1.0 [M-H]- 116.1187188 predictedDarkChem Lite v0.1.0 [M-H]- 116.2792188 predictedDarkChem Lite v0.1.0 [M-H]- 116.1582188 predictedDarkChem Lite v0.1.0 [M-H]- 120.705826 predictedDeepCCS 1.0 (2019) [M+H]+ 117.1205188 predictedDarkChem Lite v0.1.0 [M+H]+ 117.1655188 predictedDarkChem Lite v0.1.0 [M+H]+ 117.0191188 predictedDarkChem Lite v0.1.0 [M+H]+ 117.0349188 predictedDarkChem Lite v0.1.0 [M+H]+ 123.60283 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.7020188 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.7229188 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.7347188 predictedDarkChem Lite v0.1.0 [M+Na]+ 116.7164188 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.23222 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52