2-ACETYL-5-METHYLFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ACETYL-5-METHYLFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1193-79-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14514 |
| IUPAC Name | 1-(5-methylfuran-2-yl)ethanone |
| InChI | InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
| InChI Key | KEFJLCGVTHRGAH-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(O1)C(=O)C |
| Molecular Formula | C7H8O2 |
| Wikipedia | 2-acetyl-5-methylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.139 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A A A A A A A A B g A A A G g A A A A A A C A S A k A A y B I A A B E C I A K B S A A I C C A A k I A A I i A F G C M g M J j K E N R 6 C G S C k w B E I q Y e I z g B g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 30.2 |
| Monoisotopic Mass | 124.052 |
| Exact Mass | 124.052 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| 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+ | 0.7014 |
| P-glycoprotein Substrate | Non-substrate | 0.7613 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8151 |
| Non-inhibitor | 0.7845 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8832 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6535 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8164 |
| CYP450 2D6 Substrate | Non-substrate | 0.9060 |
| CYP450 3A4 Substrate | Non-substrate | 0.7230 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5786 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7084 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9603 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6789 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9660 |
| Non-inhibitor | 0.9556 | |
| AMES Toxicity | Non AMES toxic | 0.8631 |
| Carcinogens | Non-carcinogens | 0.6812 |
| Fish Toxicity | Low FHMT | 0.8171 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9837 |
| Honey Bee Toxicity | High HBT | 0.6995 |
| Biodegradation | Ready biodegradable | 0.8600 |
| Acute Oral Toxicity | III | 0.7959 |
| Carcinogenicity (Three-class) | Warning | 0.4847 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7322 | LogS |
| Caco-2 Permeability | 1.5919 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7480 | LD50, mol/kg |
| Fish Toxicity | 2.0535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1805 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire