EPOXYOXOPHORONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | EPOXYOXOPHORONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 38284-11-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3853254 |
| IUPAC Name | 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptane-2,5-dione |
| InChI | InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3 |
| InChI Key | VOFRQXZPJRQJIW-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CC(=O)C2C(C1=O)(O2)C)C |
| Molecular Formula | C9H12O3 |
| Wikipedia | epoxyoxophorone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.192 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 280.0 |
| 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 E g A A A A A A A A A w A A A A B I A A A A A A A A A A G g A A A A A A D l 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 B Y A A A Q C A A A E I A A A A A G J z H D P A A A A A A A A A A B A A A Y A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.7 |
| Monoisotopic Mass | 168.079 |
| Exact Mass | 168.079 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9249 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.6477 |
| P-glycoprotein Substrate | Non-substrate | 0.5513 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7249 |
| Non-inhibitor | 0.8934 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9254 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6102 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8136 |
| CYP450 2D6 Substrate | Non-substrate | 0.8332 |
| CYP450 3A4 Substrate | Substrate | 0.5835 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7532 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8498 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9388 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7983 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8489 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9683 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9952 |
| Non-inhibitor | 0.9555 | |
| AMES Toxicity | AMES toxic | 0.6895 |
| Carcinogens | Non-carcinogens | 0.7976 |
| Fish Toxicity | Low FHMT | 0.6713 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6213 |
| Honey Bee Toxicity | High HBT | 0.7868 |
| Biodegradation | Not ready biodegradable | 0.8942 |
| Acute Oral Toxicity | III | 0.5240 |
| Carcinogenicity (Three-class) | Non-required | 0.5675 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2590 | LogS |
| Caco-2 Permeability | 1.6091 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2241 | LD50, mol/kg |
| Fish Toxicity | 1.9518 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2055 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Oxepane - Ketone - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
From ClassyFire