2-METHYLTETRAHYDROFURAN-3-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYLTETRAHYDROFURAN-3-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 3188-00-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18522 |
| IUPAC Name | 2-methyloxolan-3-one |
| InChI | InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 |
| InChI Key | FCWYQRVIQDNGBI-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)CCO1 |
| Molecular Formula | C5H8O2 |
| Wikipedia | 2-methyltetrahydrofuran-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 88.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C B S g g A I C A A A A B A A I A I A Q A A I A A A A A A A A A A A F A A A A A A A Y A A A Q C A A A E I A A A A A 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9838 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6696 |
| P-glycoprotein Substrate | Non-substrate | 0.7461 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6721 |
| Non-inhibitor | 0.9042 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7237 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6675 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8023 |
| CYP450 2D6 Substrate | Non-substrate | 0.8299 |
| CYP450 3A4 Substrate | Non-substrate | 0.5451 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9353 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9643 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8707 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9293 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9334 |
| Non-inhibitor | 0.9302 | |
| AMES Toxicity | Non AMES toxic | 0.5476 |
| Carcinogens | Non-carcinogens | 0.8901 |
| Fish Toxicity | Low FHMT | 0.9083 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8680 |
| Honey Bee Toxicity | High HBT | 0.6973 |
| Biodegradation | Ready biodegradable | 0.9058 |
| Acute Oral Toxicity | III | 0.5415 |
| Carcinogenicity (Three-class) | Non-required | 0.5562 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4413 | LogS |
| Caco-2 Permeability | 1.6282 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1164 | LD50, mol/kg |
| Fish Toxicity | 2.2945 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4924 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Furanones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furanones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 3-furanone - Tetrahydrofuran - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - 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 furanones. These are compounds containing a furan ring bearing a ketone group. |
From ClassyFire