MYRCENYL METHYL ETHER
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | MYRCENYL METHYL ETHER |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 24202-00-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71356702 |
| IUPAC Name | 7-methoxy-7-methyl-3-methylideneoct-1-ene |
| InChI | InChI=1S/C11H20O/c1-6-10(2)8-7-9-11(3,4)12-5/h6H,1-2,7-9H2,3-5H3 |
| InChI Key | ZOSWMSOQJPTZHW-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CCCC(=C)C=C)OC |
| Molecular Formula | C11H20O |
| Wikipedia | myrcenyl methyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 156.0 |
| 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 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 G g A A A A A A D E S A g A I C A A A A B A C A A i B C A A A A A A A g A A A I A A A A A A g I A A I A A Q A A A A A E g A A A A A G A w E A M 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 | 9.2 |
| Monoisotopic Mass | 168.151 |
| Exact Mass | 168.151 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9655 |
| Human Intestinal Absorption | HIA+ | 0.9603 |
| Caco-2 Permeability | Caco2+ | 0.7076 |
| P-glycoprotein Substrate | Non-substrate | 0.5521 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5431 |
| Non-inhibitor | 0.6028 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8322 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.3670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8784 |
| CYP450 2D6 Substrate | Non-substrate | 0.8464 |
| CYP450 3A4 Substrate | Substrate | 0.6231 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7524 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8659 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7526 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8900 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8675 |
| Non-inhibitor | 0.8869 | |
| AMES Toxicity | Non AMES toxic | 0.8789 |
| Carcinogens | Carcinogens | 0.5612 |
| Fish Toxicity | High FHMT | 0.7317 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8902 |
| Honey Bee Toxicity | High HBT | 0.8855 |
| Biodegradation | Ready biodegradable | 0.5323 |
| Acute Oral Toxicity | III | 0.8473 |
| Carcinogenicity (Three-class) | Non-required | 0.4954 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8458 | LogS |
| Caco-2 Permeability | 1.4431 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5384 | LD50, mol/kg |
| Fish Toxicity | 1.2000 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5181 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire