d-8-p-MENTHENE-1,2-EPOXIDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1195-92-2 |
| JECFA number: | 2145 |
| FEMA number: | 4655 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 91496 |
| IUPAC Name | 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane |
| InChI | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 |
| InChI Key | CCEFMUBVSUDRLG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC2(C(C1)O2)C |
| Molecular Formula | C10H16O |
| Wikipedia | limonene 1,2-epoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 197.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 V S g g A I C A A A A B A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A C A A A E g A A A A A G A w P A O A A A A A A A A A A D A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.5 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9626 |
| Human Intestinal Absorption | HIA+ | 0.9818 |
| Caco-2 Permeability | Caco2+ | 0.6665 |
| P-glycoprotein Substrate | Substrate | 0.5882 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6437 |
| Non-inhibitor | 0.8979 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7839 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5804 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8586 |
| CYP450 2D6 Substrate | Non-substrate | 0.8429 |
| CYP450 3A4 Substrate | Substrate | 0.5669 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7089 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5512 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9316 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5571 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8628 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8685 |
| Non-inhibitor | 0.8547 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8036 |
| Fish Toxicity | High FHMT | 0.7606 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7608 |
| Honey Bee Toxicity | High HBT | 0.8273 |
| Biodegradation | Not ready biodegradable | 0.6793 |
| Acute Oral Toxicity | III | 0.8102 |
| Carcinogenicity (Three-class) | Non-required | 0.5510 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7243 | LogS |
| Caco-2 Permeability | 1.6504 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6719 | LD50, mol/kg |
| Fish Toxicity | 0.7134 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2293 | 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 - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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