TETRAHYDROFURFURYL PROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDROFURFURYL PROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 637-65-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61183 |
| IUPAC Name | oxolan-2-ylmethyl propanoate |
| InChI | InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3 |
| InChI Key | FMKCDSXOYLTWBR-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OCC1CCCO1 |
| Molecular Formula | C8H14O3 |
| Wikipedia | tetrahydrofurfuryl propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 133.0 |
| 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 A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A B A A I A A A A C A A A E A A A C A A C A I A 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 | 35.5 |
| Monoisotopic Mass | 158.094 |
| Exact Mass | 158.094 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9673 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.5770 |
| P-glycoprotein Substrate | Non-substrate | 0.6511 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6848 |
| Non-inhibitor | 0.5238 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7556 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7057 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8675 |
| CYP450 2D6 Substrate | Non-substrate | 0.8595 |
| CYP450 3A4 Substrate | Non-substrate | 0.6548 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5424 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7054 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6109 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9614 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5446 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9045 |
| Non-inhibitor | 0.8031 | |
| AMES Toxicity | Non AMES toxic | 0.7786 |
| Carcinogens | Non-carcinogens | 0.7761 |
| Fish Toxicity | Low FHMT | 0.6883 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7485 |
| Honey Bee Toxicity | High HBT | 0.6972 |
| Biodegradation | Ready biodegradable | 0.8415 |
| Acute Oral Toxicity | III | 0.8266 |
| Carcinogenicity (Three-class) | Non-required | 0.5390 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4564 | LogS |
| Caco-2 Permeability | 0.8907 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4624 | LD50, mol/kg |
| Fish Toxicity | 2.4381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6595 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire