ALLYL CYCLOHEXANEPROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
Mainterm | ALLYL CYCLOHEXANEPROPIONATE |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 2705-87-5 |
Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 17617 |
IUPAC Name | prop-2-enyl 3-cyclohexylpropanoate |
InChI | InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2 |
InChI Key | TWXUTZNBHUWMKJ-UHFFFAOYSA-N |
Canonical SMILES | C=CCOC(=O)CCC1CCCCC1 |
Molecular Formula | C12H20O2 |
Wikipedia | allyl cyclohexanepropionate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 196.29 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 6 |
Complexity | 181.0 |
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 w 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 C g g A I A C A A A B A C I A C D S C A A A A A A A A A A I A A E A A A A A B B I A I Q A C A A A E A A A A I A G I y K 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 | 26.3 |
Monoisotopic Mass | 196.146 |
Exact Mass | 196.146 |
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 | 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+ | 0.9726 |
Human Intestinal Absorption | HIA+ | 0.9804 |
Caco-2 Permeability | Caco2+ | 0.7039 |
P-glycoprotein Substrate | Non-substrate | 0.8088 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8795 |
Non-inhibitor | 0.8397 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7473 |
Distribution | ||
Subcellular localization | Plasma membrane | 0.5756 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8752 |
CYP450 2D6 Substrate | Non-substrate | 0.9013 |
CYP450 3A4 Substrate | Non-substrate | 0.7218 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6576 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8739 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7902 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8833 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7290 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8014 |
Non-inhibitor | 0.9573 | |
AMES Toxicity | Non AMES toxic | 0.8366 |
Carcinogens | Non-carcinogens | 0.7411 |
Fish Toxicity | High FHMT | 0.9631 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
Honey Bee Toxicity | High HBT | 0.7971 |
Biodegradation | Ready biodegradable | 0.6860 |
Acute Oral Toxicity | III | 0.8168 |
Carcinogenicity (Three-class) | Non-required | 0.6279 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.7113 | LogS |
Caco-2 Permeability | 1.5517 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.3376 | LD50, mol/kg |
Fish Toxicity | -0.2552 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.7012 | 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 - 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