BENZOFURAN
General Information
| Mainterm | BENZOFURAN |
| CAS Reg.No.(or other ID) | 271-89-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9223 |
| IUPAC Name | 1-benzofuran |
| InChI | InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H |
| InChI Key | IANQTJSKSUMEQM-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C=CO2 |
| Molecular Formula | C8H6O |
| Wikipedia | benzofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.135 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w I A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B 8 A A A G g A A A A A A D A S g m A I w B s A A B E C I A q h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I y K C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 118.042 |
| Exact Mass | 118.042 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9891 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7002 |
| P-glycoprotein Substrate | Non-substrate | 0.7782 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9105 |
| Non-inhibitor | 0.7784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8255 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6154 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8245 |
| CYP450 2D6 Substrate | Non-substrate | 0.9039 |
| CYP450 3A4 Substrate | Non-substrate | 0.7888 |
| CYP450 1A2 Inhibitor | 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 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5839 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8204 |
| Non-inhibitor | 0.9476 | |
| AMES Toxicity | Non AMES toxic | 0.6036 |
| Carcinogens | Non-carcinogens | 0.8329 |
| Fish Toxicity | Low FHMT | 0.5461 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9582 |
| Honey Bee Toxicity | High HBT | 0.8122 |
| Biodegradation | Ready biodegradable | 0.5398 |
| Acute Oral Toxicity | III | 0.7670 |
| Carcinogenicity (Three-class) | Warning | 0.5851 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4823 | LogS |
| Caco-2 Permeability | 1.5873 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4128 | LD50, mol/kg |
| Fish Toxicity | 1.0212 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1005 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuran - Benzenoid - Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| 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. |
From ClassyFire