ISOEUGENYL PHENYLACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOEUGENYL PHENYLACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 120-24-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6114390 |
| IUPAC Name | [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-phenylacetate |
| InChI | InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+ |
| InChI Key | YYLCMLYMJHKLEJ-XVNBXDOJSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C=C1)OC(=O)CC2=CC=CC=C2)OC |
| Molecular Formula | C18H18O3 |
| Wikipedia | (E)-isoeugenyl phenylacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 282.339 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 344.0 |
| 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 S A m A I y D o A A B A C I A i D S C A A C C A A g I A A I i A E G i I g N J j K E N R q C O i K k w B E K q A e I y L C O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 35.5 |
| Monoisotopic Mass | 282.126 |
| Exact Mass | 282.126 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.8783 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.8756 |
| P-glycoprotein Substrate | Non-substrate | 0.6202 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6838 |
| Non-inhibitor | 0.6717 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8375 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8884 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7492 |
| CYP450 2D6 Substrate | Non-substrate | 0.8624 |
| CYP450 3A4 Substrate | Non-substrate | 0.5089 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8109 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6427 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8907 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8381 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6597 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8318 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9478 |
| Non-inhibitor | 0.9047 | |
| AMES Toxicity | Non AMES toxic | 0.8932 |
| Carcinogens | Non-carcinogens | 0.8615 |
| Fish Toxicity | High FHMT | 0.9760 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9970 |
| Honey Bee Toxicity | High HBT | 0.8051 |
| Biodegradation | Not ready biodegradable | 0.7990 |
| Acute Oral Toxicity | III | 0.8150 |
| Carcinogenicity (Three-class) | Non-required | 0.5660 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.1132 | LogS |
| Caco-2 Permeability | 1.1003 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8158 | LD50, mol/kg |
| Fish Toxicity | -0.1822 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1608 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire