Benzofuran
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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 ULysozyme 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
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. DetailsLysozyme
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52