5-ETHYL-3-HYDROXY-4-METHYL-2(5H)-FURANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5-ETHYL-3-HYDROXY-4-METHYL-2(5H)-FURANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 698-10-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61199 |
| IUPAC Name | 2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one |
| InChI | InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 |
| InChI Key | IUFQZPBIRYFPFD-UHFFFAOYSA-N |
| Canonical SMILES | CCC1C(=C(C(=O)O1)O)C |
| Molecular Formula | C7H10O3 |
| Wikipedia | 5-ethyl-3-hydroxy-4-methyl-2(5H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.154 |
| Hydrogen Bond Donor Count | 1 |
| 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 C A A A D B S g g A I C C A A A B g C I A g D Q C A I A A A A g I A A A C A B A A E g B B A I A I A A C E A A A g A A L I 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 | 46.5 |
| Monoisotopic Mass | 142.063 |
| Exact Mass | 142.063 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| 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+ | 0.9164 |
| Human Intestinal Absorption | HIA+ | 0.9901 |
| Caco-2 Permeability | Caco2+ | 0.5638 |
| P-glycoprotein Substrate | Non-substrate | 0.5551 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6008 |
| Non-inhibitor | 0.9608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8757 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6939 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8112 |
| CYP450 2D6 Substrate | Non-substrate | 0.8870 |
| CYP450 3A4 Substrate | Non-substrate | 0.5639 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7708 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9344 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6853 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8911 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6504 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9652 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | AMES toxic | 0.6071 |
| Carcinogens | Non-carcinogens | 0.8627 |
| Fish Toxicity | High FHMT | 0.6552 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8347 |
| Honey Bee Toxicity | High HBT | 0.8464 |
| Biodegradation | Ready biodegradable | 0.5890 |
| Acute Oral Toxicity | III | 0.5486 |
| Carcinogenicity (Three-class) | Non-required | 0.5217 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5429 | LogS |
| Caco-2 Permeability | 0.9221 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9429 | LD50, mol/kg |
| Fish Toxicity | 1.2535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5118 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Butenolides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Enol - Carboxylic acid derivative - 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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
From ClassyFire