EPSILON-DECALACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | EPSILON-DECALACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5579-78-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62583 |
| IUPAC Name | 7-butyloxepan-2-one |
| InChI | InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3 |
| InChI Key | YKVIWISPFDZYOW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC1CCCCC(=O)O1 |
| Molecular Formula | C10H18O2 |
| Wikipedia | ε-decalactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 143.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A B I 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 C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I y K C 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 | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9675 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7807 |
| P-glycoprotein Substrate | Non-substrate | 0.6183 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8629 |
| Non-inhibitor | 0.9336 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8556 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5048 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7841 |
| CYP450 2D6 Substrate | Non-substrate | 0.8429 |
| CYP450 3A4 Substrate | Non-substrate | 0.6301 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6015 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8720 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7574 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9461 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9543 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8820 |
| Non-inhibitor | 0.9276 | |
| AMES Toxicity | Non AMES toxic | 0.9336 |
| Carcinogens | Non-carcinogens | 0.8348 |
| Fish Toxicity | High FHMT | 0.7108 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6562 |
| Honey Bee Toxicity | High HBT | 0.7610 |
| Biodegradation | Ready biodegradable | 0.7454 |
| Acute Oral Toxicity | III | 0.8642 |
| Carcinogenicity (Three-class) | Non-required | 0.6614 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1979 | LogS |
| Caco-2 Permeability | 1.4968 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5085 | LD50, mol/kg |
| Fish Toxicity | 1.6187 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2932 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Caprolactone - Oxepane - 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 lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
From ClassyFire