ALLYL 2-FUROATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL 2-FUROATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4208-49-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61337 |
| IUPAC Name | prop-2-enyl furan-2-carboxylate |
| InChI | InChI=1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2 |
| InChI Key | SJRQTHAMRUOPBJ-UHFFFAOYSA-N |
| Canonical SMILES | C=CCOC(=O)C1=CC=CO1 |
| Molecular Formula | C8H8O3 |
| Wikipedia | allyl furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.149 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 153.0 |
| 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 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 w 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 | 152.047 |
| Exact Mass | 152.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9880 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.6035 |
| P-glycoprotein Substrate | Non-substrate | 0.7647 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6705 |
| Inhibitor | 0.5613 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8158 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6790 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8562 |
| CYP450 2D6 Substrate | Non-substrate | 0.9054 |
| CYP450 3A4 Substrate | Non-substrate | 0.7486 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6828 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7825 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5923 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9045 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6535 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9749 |
| Non-inhibitor | 0.9648 | |
| AMES Toxicity | Non AMES toxic | 0.6970 |
| Carcinogens | Non-carcinogens | 0.7420 |
| Fish Toxicity | High FHMT | 0.9262 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.7830 |
| Biodegradation | Ready biodegradable | 0.8871 |
| Acute Oral Toxicity | III | 0.5501 |
| Carcinogenicity (Three-class) | Non-required | 0.5017 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2909 | LogS |
| Caco-2 Permeability | 1.0815 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6108 | LD50, mol/kg |
| Fish Toxicity | 0.1755 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0114 | 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 - 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