ALPHA-FURFURYL OCTANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA-FURFURYL OCTANOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 39252-03-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61985 |
| IUPAC Name | furan-2-ylmethyl octanoate |
| InChI | InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3 |
| InChI Key | JNIWCVWKECYDSV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(=O)OCC1=CC=CO1 |
| Molecular Formula | C13H20O3 |
| Wikipedia | furfuryl octanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 192.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 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 e I 7 K i 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 | 224.141 |
| Exact Mass | 224.141 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6602 |
| P-glycoprotein Substrate | Non-substrate | 0.5508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6564 |
| Inhibitor | 0.5322 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7738 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6026 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8388 |
| CYP450 2D6 Substrate | Non-substrate | 0.8449 |
| CYP450 3A4 Substrate | Non-substrate | 0.6216 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5232 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9033 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5339 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9393 |
| Non-inhibitor | 0.7567 | |
| AMES Toxicity | Non AMES toxic | 0.9032 |
| Carcinogens | Non-carcinogens | 0.8062 |
| Fish Toxicity | High FHMT | 0.8808 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.6489 |
| Biodegradation | Ready biodegradable | 0.9361 |
| Acute Oral Toxicity | III | 0.8053 |
| Carcinogenicity (Three-class) | Non-required | 0.5416 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1609 | LogS |
| Caco-2 Permeability | 1.0005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5832 | LD50, mol/kg |
| Fish Toxicity | 1.1011 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1982 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire