4-HYDROXY-2-BUTENOIC ACID GAMMA-LACTONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-HYDROXY-2-BUTENOIC ACID GAMMA-LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 497-23-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10341 |
| IUPAC Name | 2H-furan-5-one |
| InChI | InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 |
| InChI Key | VIHAEDVKXSOUAT-UHFFFAOYSA-N |
| Canonical SMILES | C1C=CC(=O)O1 |
| Molecular Formula | C4H4O2 |
| Wikipedia | 2(5H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.074 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 93.7 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A C g g A I A C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A A B A A A I Q A C E A A A A A A A I Y 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 A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 84.021 |
| Exact Mass | 84.021 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9873 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.6609 |
| P-glycoprotein Substrate | Non-substrate | 0.8587 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9456 |
| Non-inhibitor | 0.9788 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8505 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5256 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8022 |
| CYP450 2D6 Substrate | Non-substrate | 0.9009 |
| CYP450 3A4 Substrate | Non-substrate | 0.7526 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7446 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9347 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9013 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9663 |
| Non-inhibitor | 0.9880 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8420 |
| Fish Toxicity | Low FHMT | 0.5316 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8064 |
| Honey Bee Toxicity | High HBT | 0.8437 |
| Biodegradation | Ready biodegradable | 0.9175 |
| Acute Oral Toxicity | II | 0.8122 |
| Carcinogenicity (Three-class) | Non-required | 0.5643 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2316 | LogS |
| Caco-2 Permeability | 1.6026 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4948 | LD50, mol/kg |
| Fish Toxicity | 1.2133 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3270 | 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 - 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