CINNAMYL PHENYLACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CINNAMYL PHENYLACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7492-65-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5370599 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] 2-phenylacetate |
| InChI | InChI=1S/C17H16O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-12H,13-14H2/b12-7+ |
| InChI Key | SFXQCOMMEMBETJ-KPKJPENVSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CC(=O)OCC=CC2=CC=CC=C2 |
| Molecular Formula | C17H16O2 |
| Wikipedia | cinnamyl phenylacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.313 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 284.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A C g m A I w 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 D K A N R C C M A A k w A E I q A e 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 | 252.115 |
| Exact Mass | 252.115 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9811 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.8198 |
| P-glycoprotein Substrate | Non-substrate | 0.7262 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8003 |
| Non-inhibitor | 0.8780 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7679 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4988 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7979 |
| CYP450 2D6 Substrate | Non-substrate | 0.9377 |
| CYP450 3A4 Substrate | Non-substrate | 0.7257 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8348 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6703 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6008 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9269 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8070 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9190 |
| Non-inhibitor | 0.9110 | |
| AMES Toxicity | Non AMES toxic | 0.7680 |
| Carcinogens | Non-carcinogens | 0.6312 |
| Fish Toxicity | High FHMT | 0.9801 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.7578 |
| Biodegradation | Not ready biodegradable | 0.5392 |
| Acute Oral Toxicity | III | 0.8057 |
| Carcinogenicity (Three-class) | Non-required | 0.6222 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8873 | LogS |
| Caco-2 Permeability | 1.6353 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1112 | LD50, mol/kg |
| Fish Toxicity | -0.2663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6864 | 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