PENTYL 2-FURYL KETONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PENTYL 2-FURYL KETONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 14360-50-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61738 |
| IUPAC Name | 1-(furan-2-yl)hexan-1-one |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3 |
| InChI Key | YUAYWSBSIJVIBS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)C1=CC=CO1 |
| Molecular Formula | C10H14O2 |
| Wikipedia | 2-furyl pentyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 143.0 |
| 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 | 166.099 |
| Exact Mass | 166.099 |
| 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+ | 0.9910 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7164 |
| P-glycoprotein Substrate | Non-substrate | 0.5560 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7066 |
| Non-inhibitor | 0.5083 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8327 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5289 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8049 |
| CYP450 2D6 Substrate | Non-substrate | 0.8324 |
| CYP450 3A4 Substrate | Non-substrate | 0.6502 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7149 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7509 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9482 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6538 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8686 |
| Non-inhibitor | 0.7964 | |
| AMES Toxicity | Non AMES toxic | 0.9437 |
| Carcinogens | Non-carcinogens | 0.7506 |
| Fish Toxicity | High FHMT | 0.5159 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9946 |
| Honey Bee Toxicity | High HBT | 0.5918 |
| Biodegradation | Ready biodegradable | 0.8439 |
| Acute Oral Toxicity | III | 0.8030 |
| Carcinogenicity (Three-class) | Non-required | 0.4535 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7945 | LogS |
| Caco-2 Permeability | 1.4281 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5521 | LD50, mol/kg |
| Fish Toxicity | 1.6194 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5508 | 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