PHENETHYL 2-FUROATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENETHYL 2-FUROATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 7149-32-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 251531 |
| IUPAC Name | 2-phenylethyl furan-2-carboxylate |
| InChI | InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2 |
| InChI Key | QKPSYARWSBJEDY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2 |
| Molecular Formula | C13H12O3 |
| Wikipedia | phenethyl 2-furoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 221.0 |
| 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 w A A A A A A A A A A A B w A A A G g A A A A A A D A S g m A I w D I A A B E C I A q 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 O S C k w B E K q Y e I 5 q g 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 | 39.4 |
| Monoisotopic Mass | 216.079 |
| Exact Mass | 216.079 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.6396 |
| P-glycoprotein Substrate | Non-substrate | 0.7796 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7954 |
| Non-inhibitor | 0.6153 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7236 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8036 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8358 |
| CYP450 2D6 Substrate | Non-substrate | 0.8951 |
| CYP450 3A4 Substrate | Non-substrate | 0.7170 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7886 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6438 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9285 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6473 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9650 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6394 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9408 |
| Non-inhibitor | 0.9360 | |
| AMES Toxicity | Non AMES toxic | 0.7470 |
| Carcinogens | Non-carcinogens | 0.8747 |
| Fish Toxicity | Low FHMT | 0.6078 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9935 |
| Honey Bee Toxicity | High HBT | 0.6947 |
| Biodegradation | Ready biodegradable | 0.9347 |
| Acute Oral Toxicity | III | 0.8039 |
| Carcinogenicity (Three-class) | Non-required | 0.4981 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0770 | LogS |
| Caco-2 Permeability | 1.2145 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8649 | LD50, mol/kg |
| Fish Toxicity | 1.1920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2855 | 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 - Benzenoid - Monocyclic benzene moiety - 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