2-BUTYRYLFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-BUTYRYLFURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4208-57-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 228588 |
| IUPAC Name | 1-(furan-2-yl)butan-1-one |
| InChI | InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 |
| InChI Key | GONWJZJNVDRECJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C1=CC=CO1 |
| Molecular Formula | C8H10O2 |
| Wikipedia | 2-butyrylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 120.0 |
| 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 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 I C C A A k I A A I i A F G C M g M J j K E N R 6 C G S C k w B E I q Y e I z q C 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 = = |
| Topological Polar Surface Area | 30.2 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9890 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7095 |
| P-glycoprotein Substrate | Non-substrate | 0.6885 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7128 |
| Non-inhibitor | 0.5531 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8594 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5059 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8052 |
| CYP450 2D6 Substrate | Non-substrate | 0.8637 |
| CYP450 3A4 Substrate | Non-substrate | 0.6964 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6917 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7986 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5369 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9583 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6563 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8710 |
| Non-inhibitor | 0.9277 | |
| AMES Toxicity | Non AMES toxic | 0.8779 |
| Carcinogens | Non-carcinogens | 0.7297 |
| Fish Toxicity | Low FHMT | 0.7963 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9955 |
| Honey Bee Toxicity | High HBT | 0.6245 |
| Biodegradation | Ready biodegradable | 0.9192 |
| Acute Oral Toxicity | III | 0.8746 |
| Carcinogenicity (Three-class) | Warning | 0.4764 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0592 | LogS |
| Caco-2 Permeability | 1.5729 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5983 | LD50, mol/kg |
| Fish Toxicity | 1.7956 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1728 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire