2-HEPTYLFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-HEPTYLFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 3777-71-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19603 |
| IUPAC Name | 2-heptylfuran |
| InChI | InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 |
| InChI Key | BHTUFJXTYNLISA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1=CC=CO1 |
| Molecular Formula | C11H18O |
| Wikipedia | 2-heptylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.264 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e I y K C 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 | 13.1 |
| Monoisotopic Mass | 166.136 |
| Exact Mass | 166.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7421 |
| P-glycoprotein Substrate | Non-substrate | 0.5947 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7961 |
| Non-inhibitor | 0.5570 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7854 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4529 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8087 |
| CYP450 2D6 Substrate | Non-substrate | 0.8109 |
| CYP450 3A4 Substrate | Non-substrate | 0.6829 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5921 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8007 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8971 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5672 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9546 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6069 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5340 |
| Non-inhibitor | 0.7629 | |
| AMES Toxicity | Non AMES toxic | 0.9856 |
| Carcinogens | Non-carcinogens | 0.7235 |
| Fish Toxicity | High FHMT | 0.7529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9960 |
| Honey Bee Toxicity | High HBT | 0.6549 |
| Biodegradation | Ready biodegradable | 0.6307 |
| Acute Oral Toxicity | III | 0.7558 |
| Carcinogenicity (Three-class) | Non-required | 0.4325 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9162 | LogS |
| Caco-2 Permeability | 1.2314 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6399 | LD50, mol/kg |
| Fish Toxicity | 0.3858 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4073 | 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