CINNAMYL PROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CINNAMYL PROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 103-56-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5355850 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] propanoate |
| InChI | InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+ |
| InChI Key | KGDJMNKPBUNHGY-RMKNXTFCSA-N |
| Canonical SMILES | CCC(=O)OCC=CC1=CC=CC=C1 |
| Molecular Formula | C12H14O2 |
| Wikipedia | Cinnamyl propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 191.0 |
| 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 A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I J C K A M R C C M A A g g A A I q A c A g A A 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 | 190.099 |
| Exact Mass | 190.099 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| 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 | 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+ | 0.9781 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8094 |
| P-glycoprotein Substrate | Non-substrate | 0.6700 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8689 |
| Non-inhibitor | 0.9605 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8640 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4984 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8119 |
| CYP450 2D6 Substrate | Non-substrate | 0.9261 |
| CYP450 3A4 Substrate | Non-substrate | 0.6961 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7277 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8777 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8323 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9480 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5386 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9209 |
| Non-inhibitor | 0.9045 | |
| AMES Toxicity | Non AMES toxic | 0.8488 |
| Carcinogens | Non-carcinogens | 0.5270 |
| Fish Toxicity | High FHMT | 0.9146 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9966 |
| Honey Bee Toxicity | High HBT | 0.7435 |
| Biodegradation | Ready biodegradable | 0.7802 |
| Acute Oral Toxicity | III | 0.9144 |
| Carcinogenicity (Three-class) | Non-required | 0.5518 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4348 | LogS |
| Caco-2 Permeability | 1.5080 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7268 | LD50, mol/kg |
| Fish Toxicity | 1.3610 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5340 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
From ClassyFire