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 SDF2D 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