4-HYDROXY-3-PENTENOIC ACID LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-HYDROXY-3-PENTENOIC ACID LACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 591-12-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11559 |
| IUPAC Name | 5-methyl-3H-furan-2-one |
| InChI | InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3 |
| InChI Key | QOTQFLOTGBBMEX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(=O)O1 |
| Molecular Formula | C5H6O2 |
| Wikipedia | alpha-Angelica lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.101 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 124.0 |
| 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 S A g A A C C A A A B A C I A C D S C A A A C A A g I A A A C A E A A A g A A A A A A Q A C A A A A Q A A I A A 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 | 26.3 |
| Monoisotopic Mass | 98.037 |
| Exact Mass | 98.037 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9738 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.6435 |
| P-glycoprotein Substrate | Non-substrate | 0.7403 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7207 |
| Non-inhibitor | 0.9838 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8457 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5325 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7692 |
| CYP450 2D6 Substrate | Non-substrate | 0.8889 |
| CYP450 3A4 Substrate | Non-substrate | 0.6250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6990 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9679 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7378 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9739 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8348 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9203 |
| Non-inhibitor | 0.9671 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8553 |
| Fish Toxicity | Low FHMT | 0.6501 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5260 |
| Honey Bee Toxicity | High HBT | 0.8523 |
| Biodegradation | Ready biodegradable | 0.9176 |
| Acute Oral Toxicity | III | 0.7855 |
| Carcinogenicity (Three-class) | Non-required | 0.4593 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0482 | LogS |
| Caco-2 Permeability | 1.2288 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4325 | LD50, mol/kg |
| Fish Toxicity | 1.7467 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1272 | 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 - Enol 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