METHYL 2-FUROATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL 2-FUROATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 611-13-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11902 |
| IUPAC Name | methyl furan-2-carboxylate |
| InChI | InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 |
| InChI Key | HDJLSECJEQSPKW-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C1=CC=CO1 |
| Molecular Formula | C6H6O3 |
| Wikipedia | methyl 2-furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.111 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 111.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g M A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I y D I A A B E C I A K j S i A I C C A A k I A A I i A F G C M g N J j K E N R 6 C G S C k w B E K q Y a I J g g 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 A = = |
| Topological Polar Surface Area | 39.4 |
| Monoisotopic Mass | 126.032 |
| Exact Mass | 126.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9778 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6192 |
| P-glycoprotein Substrate | Non-substrate | 0.7400 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8041 |
| Non-inhibitor | 0.7113 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8767 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7451 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7994 |
| CYP450 2D6 Substrate | Non-substrate | 0.9242 |
| CYP450 3A4 Substrate | Non-substrate | 0.7421 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7309 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8861 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9556 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6955 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9865 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6592 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9828 |
| Non-inhibitor | 0.9742 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7856 |
| Fish Toxicity | Low FHMT | 0.5739 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8208 |
| Honey Bee Toxicity | High HBT | 0.7663 |
| Biodegradation | Ready biodegradable | 0.9084 |
| Acute Oral Toxicity | II | 0.7705 |
| Carcinogenicity (Three-class) | Warning | 0.4873 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7701 | LogS |
| Caco-2 Permeability | 1.0758 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5927 | LD50, mol/kg |
| Fish Toxicity | 2.0913 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3773 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid ester - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. |
From ClassyFire