(E)-2-(2-OCTENYL)CYCLOPENTANONE
Relevant Data
Food Additives Approved in the United States
General Information
Chemical Names: | (E)-2-OCT-2-ENYLCYCLOPENTANONE |
CAS number: | 65737-52-2 |
JECFA number: | 1116 |
FEMA number: | 3889 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2002 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Report: | TRS 913-JECFA 59/95 |
Tox Monograph: | FAS 50-JECFA 59/331 |
Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/72 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 5367848 |
IUPAC Name | 2-[(E)-oct-2-enyl]cyclopentan-1-one |
InChI | InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+ |
InChI Key | QHEUOYOHVATZEB-VOTSOKGWSA-N |
Canonical SMILES | CCCCCC=CCC1CCCC1=O |
Molecular Formula | C13H22O |
Wikipedia | (E)-2-(2-octenyl)cyclopentanone |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 194.318 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 6 |
Complexity | 193.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y 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 Q S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i A C O 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 | 17.1 |
Monoisotopic Mass | 194.167 |
Exact Mass | 194.167 |
XLogP3 | None |
XLogP3-AA | 3.8 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 14 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 1 |
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+ | 0.9866 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.8347 |
P-glycoprotein Substrate | Non-substrate | 0.6403 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.6292 |
Non-inhibitor | 0.8729 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8099 |
Distribution | ||
Subcellular localization | Mitochondria | 0.4050 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8072 |
CYP450 2D6 Substrate | Non-substrate | 0.8444 |
CYP450 3A4 Substrate | Non-substrate | 0.5596 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.5283 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9150 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9347 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8716 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9751 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8061 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6521 |
Non-inhibitor | 0.8353 | |
AMES Toxicity | Non AMES toxic | 0.9208 |
Carcinogens | Non-carcinogens | 0.7900 |
Fish Toxicity | High FHMT | 0.9471 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
Honey Bee Toxicity | High HBT | 0.7735 |
Biodegradation | Not ready biodegradable | 0.6184 |
Acute Oral Toxicity | III | 0.7979 |
Carcinogenicity (Three-class) | Non-required | 0.6571 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.7026 | LogS |
Caco-2 Permeability | 1.4612 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.6093 | LD50, mol/kg |
Fish Toxicity | 0.4328 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 1.3313 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Carbonyl compounds |
Intermediate Tree Nodes | Ketones |
Direct Parent | Cyclic ketones |
Alternative Parents | |
Molecular Framework | Aliphatic homomonocyclic compounds |
Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire