4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-HYDROXY-4-METHYL-5-HEXENOIC ACID GAMMA LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1073-11-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 102550 |
| IUPAC Name | 5-ethenyl-5-methyloxolan-2-one |
| InChI | InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3 |
| InChI Key | QESPSAHXYXIGBG-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CCC(=O)O1)C=C |
| Molecular Formula | C7H10O2 |
| Wikipedia | 4-hydroxy-4-methyl-5-hexenoic acid γ lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 151.0 |
| 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 S 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 D E S A g A A C C A A A B A C I A C D S C A A A A A A g A A A I A A E A A A g A B B I A I A A C A A A E g A A A I A C K A A A M 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 | 126.068 |
| Exact Mass | 126.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9875 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.6720 |
| P-glycoprotein Substrate | Non-substrate | 0.6627 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7374 |
| Non-inhibitor | 0.9332 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8228 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4742 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7745 |
| CYP450 2D6 Substrate | Non-substrate | 0.8652 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5216 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9178 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6436 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8437 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9499 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9453 |
| Non-inhibitor | 0.9608 | |
| AMES Toxicity | Non AMES toxic | 0.9751 |
| Carcinogens | Non-carcinogens | 0.8659 |
| Fish Toxicity | High FHMT | 0.6576 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5251 |
| Honey Bee Toxicity | High HBT | 0.7853 |
| Biodegradation | Ready biodegradable | 0.6321 |
| Acute Oral Toxicity | III | 0.6821 |
| Carcinogenicity (Three-class) | Non-required | 0.4849 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2046 | LogS |
| Caco-2 Permeability | 1.4284 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5895 | LD50, mol/kg |
| Fish Toxicity | 1.5374 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1761 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - 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 gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire