CYCLOTENE BUTYRATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 68227-51-0 |
| JECFA number: | 2056 |
| FEMA number: | 4648 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109828 |
| IUPAC Name | (2-methyl-5-oxocyclopenten-1-yl) butanoate |
| InChI | InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3 |
| InChI Key | SUJWBOKDKMEAOQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC1=C(CCC1=O)C |
| Molecular Formula | C10H14O3 |
| Wikipedia | cyclotene butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.219 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 263.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 D A S A g A A C C A A A B A C I A o D Q C A I A C A A g I A A A C A F A A E g A A B I A A A Q C A A A E g A A I A Q O I Q 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 | 43.4 |
| Monoisotopic Mass | 182.094 |
| Exact Mass | 182.094 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9343 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.6585 |
| P-glycoprotein Substrate | Non-substrate | 0.5838 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7746 |
| Non-inhibitor | 0.8585 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8690 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7738 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8855 |
| CYP450 2D6 Substrate | Non-substrate | 0.8894 |
| CYP450 3A4 Substrate | Substrate | 0.5597 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7521 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8470 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7338 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9317 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7492 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9391 |
| Non-inhibitor | 0.8992 | |
| AMES Toxicity | Non AMES toxic | 0.9146 |
| Carcinogens | Non-carcinogens | 0.8315 |
| Fish Toxicity | High FHMT | 0.8333 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8145 |
| Honey Bee Toxicity | High HBT | 0.8330 |
| Biodegradation | Ready biodegradable | 0.9315 |
| Acute Oral Toxicity | III | 0.5610 |
| Carcinogenicity (Three-class) | Non-required | 0.5583 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4409 | LogS |
| Caco-2 Permeability | 0.8533 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3802 | LD50, mol/kg |
| Fish Toxicity | 0.8187 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3530 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Fatty acid ester - Enol ester - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire