2,5-DIMETHYL-4-ETHOXY-3(2H)-FURANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,5-DIMETHYL-4-ETHOXY-3(2H)-FURANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 65330-49-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3017596 |
| IUPAC Name | 4-ethoxy-2,5-dimethylfuran-3-one |
| InChI | InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3 |
| InChI Key | AILFSZXBRNLVHY-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=C(OC(C1=O)C)C |
| Molecular Formula | C8H12O3 |
| Wikipedia | 2,5-dimethyl-4-ethoxy-3(2H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.181 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 205.0 |
| 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 Q A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C A A A A B A C I A I B Q A A I A C A A g I A A A C A F A A E g A A A A A A A Q C A A A F w A A I A Q I 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 A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 156.079 |
| Exact Mass | 156.079 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9697 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6409 |
| P-glycoprotein Substrate | Non-substrate | 0.6601 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8275 |
| Inhibitor | 0.6256 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8529 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7047 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8590 |
| CYP450 2D6 Substrate | Non-substrate | 0.8614 |
| CYP450 3A4 Substrate | Non-substrate | 0.5265 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6811 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8334 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9393 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6427 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9414 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7689 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9542 |
| Non-inhibitor | 0.9098 | |
| AMES Toxicity | AMES toxic | 0.6594 |
| Carcinogens | Non-carcinogens | 0.7371 |
| Fish Toxicity | Low FHMT | 0.6014 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9875 |
| Honey Bee Toxicity | High HBT | 0.8811 |
| Biodegradation | Ready biodegradable | 0.5381 |
| Acute Oral Toxicity | III | 0.7672 |
| Carcinogenicity (Three-class) | Non-required | 0.5125 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6307 | LogS |
| Caco-2 Permeability | 1.2604 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9614 | LD50, mol/kg |
| Fish Toxicity | 1.0567 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0787 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furanones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 3-furanone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone group. |
From ClassyFire