METHYL BETA-PHENYLGLYCIDATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL BETA-PHENYLGLYCIDATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 37161-74-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 86834 |
| IUPAC Name | methyl 3-phenyloxirane-2-carboxylate |
| InChI | InChI=1S/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3 |
| InChI Key | HAFFKTJSQPQAPC-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1C(O1)C2=CC=CC=C2 |
| Molecular Formula | C10H10O3 |
| Wikipedia | trans-(+/-)-methyl beta-phenylglycidate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 196.0 |
| 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 | 178.063 |
| Exact Mass | 178.063 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9325 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6954 |
| P-glycoprotein Substrate | Non-substrate | 0.7042 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6887 |
| Non-inhibitor | 0.6246 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9079 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8173 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7902 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Non-substrate | 0.7118 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5821 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6417 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9641 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5981 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9695 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5867 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9893 |
| Non-inhibitor | 0.9777 | |
| AMES Toxicity | AMES toxic | 0.6373 |
| Carcinogens | Non-carcinogens | 0.7413 |
| Fish Toxicity | High FHMT | 0.7762 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9464 |
| Honey Bee Toxicity | High HBT | 0.7107 |
| Biodegradation | Ready biodegradable | 0.5228 |
| Acute Oral Toxicity | III | 0.4964 |
| Carcinogenicity (Three-class) | Non-required | 0.6127 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1088 | LogS |
| Caco-2 Permeability | 1.2854 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3374 | LD50, mol/kg |
| Fish Toxicity | 1.5241 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1506 | 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 | Monocyclic benzene moiety - Oxirane carboxylic acid - Benzenoid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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