ETHYL 3-PHENYLGLYCIDATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 3-PHENYLGLYCIDATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 121-39-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8469 |
| IUPAC Name | ethyl 3-phenyloxirane-2-carboxylate |
| InChI | InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
| InChI Key | GOMAKLPNAAZVCJ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C1C(O1)C2=CC=CC=C2 |
| Molecular Formula | C11H12O3 |
| Wikipedia | ethyl 3-phenylglycidate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 209.0 |
| 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 E g 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 B S g m A I y C I A A B A C I A i D S C A I C A A A g A A A I i A F A C I g J J j a A M R y C M A A l 4 A E K 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 | 38.8 |
| Monoisotopic Mass | 192.079 |
| Exact Mass | 192.079 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9388 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6592 |
| P-glycoprotein Substrate | Non-substrate | 0.6626 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6198 |
| Non-inhibitor | 0.5712 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8941 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8540 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8149 |
| CYP450 2D6 Substrate | Non-substrate | 0.9013 |
| CYP450 3A4 Substrate | Non-substrate | 0.7120 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7151 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5220 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5726 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9809 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6888 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9885 |
| Non-inhibitor | 0.9622 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6166 |
| Fish Toxicity | High FHMT | 0.8227 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9906 |
| Honey Bee Toxicity | High HBT | 0.6855 |
| Biodegradation | Ready biodegradable | 0.7044 |
| Acute Oral Toxicity | III | 0.8000 |
| Carcinogenicity (Three-class) | Non-required | 0.6765 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3346 | LogS |
| Caco-2 Permeability | 1.2199 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9536 | LD50, mol/kg |
| Fish Toxicity | 1.2771 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6055 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Epoxides |
| Subclass | Oxirane carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxirane carboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenoid - Oxirane carboxylic acid - Monocyclic benzene moiety - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group. |
From ClassyFire