2,4-DIFURFURYLFURAN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,4-DIFURFURYLFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 64280-32-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53423642 |
| IUPAC Name | 2,4-bis(furan-2-ylmethyl)furan |
| InChI | InChI=1S/C14H12O3/c1-3-12(15-5-1)7-11-8-14(17-10-11)9-13-4-2-6-16-13/h1-6,8,10H,7,9H2 |
| InChI Key | MLLNFQCJOXJITQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CC2=CC(=CO2)CC3=CC=CO3 |
| Molecular Formula | C14H12O3 |
| Wikipedia | 2,4-difurfurylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.247 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 244.0 |
| 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 J E g A A A A A A A A A A A A A A B + A A A G g A A A A A A D A S g m A I w B I A A B E C I A q h S g A A C C A A k I A A I i A E G C M g M J j a M N R q C O S C l 4 B E I q Y f L 7 v z u 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 | 228.079 |
| Exact Mass | 228.079 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.5781 |
| P-glycoprotein Substrate | Non-substrate | 0.8339 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8328 |
| Non-inhibitor | 0.8675 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8337 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6500 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8738 |
| CYP450 2D6 Substrate | Non-substrate | 0.8842 |
| CYP450 3A4 Substrate | Non-substrate | 0.8067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7011 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8314 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8892 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5089 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5861 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7869 |
| Non-inhibitor | 0.9760 | |
| AMES Toxicity | Non AMES toxic | 0.8026 |
| Carcinogens | Non-carcinogens | 0.7377 |
| Fish Toxicity | Low FHMT | 0.7958 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9501 |
| Honey Bee Toxicity | High HBT | 0.7217 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.5834 |
| Carcinogenicity (Three-class) | Warning | 0.3538 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3768 | LogS |
| Caco-2 Permeability | 1.0048 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2389 | LD50, mol/kg |
| Fish Toxicity | 1.3935 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1788 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire