2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4077-47-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61325 |
| IUPAC Name | 4-methoxy-2,5-dimethylfuran-3-one |
| InChI | InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 |
| InChI Key | SIMKGHMLPVDSJE-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)C(=C(O1)C)OC |
| Molecular Formula | C7H10O3 |
| Wikipedia | 2,5-dimethyl-4-methoxy-3(2H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.154 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 193.0 |
| 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 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 | 142.063 |
| Exact Mass | 142.063 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9397 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7012 |
| P-glycoprotein Substrate | Non-substrate | 0.7049 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7756 |
| Non-inhibitor | 0.5811 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8764 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6909 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8314 |
| CYP450 2D6 Substrate | Non-substrate | 0.8725 |
| CYP450 3A4 Substrate | Non-substrate | 0.5783 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5082 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9744 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6723 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9399 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5834 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9555 |
| Non-inhibitor | 0.9704 | |
| AMES Toxicity | AMES toxic | 0.5676 |
| Carcinogens | Non-carcinogens | 0.8208 |
| Fish Toxicity | Low FHMT | 0.5543 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9433 |
| Honey Bee Toxicity | High HBT | 0.9053 |
| Biodegradation | Not ready biodegradable | 0.6222 |
| Acute Oral Toxicity | III | 0.4166 |
| Carcinogenicity (Three-class) | Non-required | 0.4350 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1295 | LogS |
| Caco-2 Permeability | 1.4930 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1569 | LD50, mol/kg |
| Fish Toxicity | 1.2476 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1552 | 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