3-ACETYL-2,5-DIMETHYLFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-ACETYL-2,5-DIMETHYLFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 10599-70-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61527 |
| IUPAC Name | 1-(2,5-dimethylfuran-3-yl)ethanone |
| InChI | InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 |
| InChI Key | KBSVBCHYXYXDAG-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)C(=O)C |
| Molecular Formula | C8H10O2 |
| Wikipedia | 3-acetyl-2,5-dimethylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 142.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 D A S A m A A y B I A A B E C I A q B S A A A C C A A k I A A A i A E G C M g M J j a M N R q C G W C k 4 B E I q Y e L A A A O 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 | 138.068 |
| Exact Mass | 138.068 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9937 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7581 |
| P-glycoprotein Substrate | Non-substrate | 0.7749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6994 |
| Non-inhibitor | 0.8300 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8870 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7304 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7989 |
| CYP450 2D6 Substrate | Non-substrate | 0.8634 |
| CYP450 3A4 Substrate | Non-substrate | 0.6999 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7644 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9194 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9578 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9477 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9280 |
| Non-inhibitor | 0.9575 | |
| AMES Toxicity | Non AMES toxic | 0.7888 |
| Carcinogens | Non-carcinogens | 0.6310 |
| Fish Toxicity | Low FHMT | 0.7100 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9903 |
| Honey Bee Toxicity | High HBT | 0.7108 |
| Biodegradation | Ready biodegradable | 0.7519 |
| Acute Oral Toxicity | III | 0.6990 |
| Carcinogenicity (Three-class) | Non-required | 0.3817 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8277 | LogS |
| Caco-2 Permeability | 1.8549 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1160 | LD50, mol/kg |
| Fish Toxicity | 1.2347 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3925 | 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