3-HEPTYLDIHYDRO-5-METHYL-2(3H)-FURANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-HEPTYLDIHYDRO-5-METHYL-2(3H)-FURANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 40923-64-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61990 |
| IUPAC Name | 3-heptyl-5-methyloxolan-2-one |
| InChI | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3 |
| InChI Key | ZFKUTGNRVJOCIO-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC1CC(OC1=O)C |
| Molecular Formula | C12H22O2 |
| Wikipedia | 3-heptyldihydro-5-methyl-2(3H)-furanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 198.306 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 177.0 |
| 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 A A A A A G g A A A A A A D R S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G K y O C 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 | 26.3 |
| Monoisotopic Mass | 198.162 |
| Exact Mass | 198.162 |
| XLogP3 | None |
| XLogP3-AA | 4.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9824 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.7830 |
| P-glycoprotein Substrate | Non-substrate | 0.6906 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7741 |
| Non-inhibitor | 0.7486 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8378 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5004 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8334 |
| CYP450 2D6 Substrate | Non-substrate | 0.8437 |
| CYP450 3A4 Substrate | Non-substrate | 0.5435 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6792 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8164 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8907 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7986 |
| Non-inhibitor | 0.8896 | |
| AMES Toxicity | Non AMES toxic | 0.9657 |
| Carcinogens | Non-carcinogens | 0.8482 |
| Fish Toxicity | High FHMT | 0.8343 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9010 |
| Honey Bee Toxicity | High HBT | 0.7503 |
| Biodegradation | Ready biodegradable | 0.6506 |
| Acute Oral Toxicity | III | 0.7189 |
| Carcinogenicity (Three-class) | Non-required | 0.6911 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1261 | LogS |
| Caco-2 Permeability | 1.3101 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5180 | LD50, mol/kg |
| Fish Toxicity | 1.1855 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2151 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire