ISOAMYL 4-(2-FURAN)BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOAMYL 4-(2-FURAN)BUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7779-66-0 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68968644 |
| IUPAC Name | 3-methylbutyl 4-(furan-2-yl)butanoate |
| InChI | InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3 |
| InChI Key | RDRMEIURGDBOHW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)CCCC1=CC=CO1 |
| Molecular Formula | C13H20O3 |
| Wikipedia | isoamyl 4-(2-furan)butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 201.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 D Q S g k A I y D I A A B E C I A K j S i 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 7 q z o 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 | 224.141 |
| Exact Mass | 224.141 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9672 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.6835 |
| P-glycoprotein Substrate | Non-substrate | 0.5749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7999 |
| Non-inhibitor | 0.5658 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7606 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7843 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8273 |
| CYP450 2D6 Substrate | Non-substrate | 0.8496 |
| CYP450 3A4 Substrate | Non-substrate | 0.5732 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5827 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6803 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9011 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6686 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9292 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7036 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9197 |
| Non-inhibitor | 0.8990 | |
| AMES Toxicity | Non AMES toxic | 0.8592 |
| Carcinogens | Non-carcinogens | 0.7812 |
| Fish Toxicity | High FHMT | 0.9551 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.7236 |
| Biodegradation | Ready biodegradable | 0.8920 |
| Acute Oral Toxicity | III | 0.8367 |
| Carcinogenicity (Three-class) | Non-required | 0.6052 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3699 | LogS |
| Caco-2 Permeability | 1.2509 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9132 | LD50, mol/kg |
| Fish Toxicity | 0.5663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9306 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - Heteroaromatic compound - Furan - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire