CARVACRYL ETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CARVACRYL ETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4732-13-2 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 527268 |
| IUPAC Name | 2-ethoxy-1-methyl-4-propan-2-ylbenzene |
| InChI | InChI=1S/C12H18O/c1-5-13-12-8-11(9(2)3)7-6-10(12)4/h6-9H,5H2,1-4H3 |
| InChI Key | DOTAGKFIHPPPTK-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=C(C=CC(=C1)C(C)C)C |
| Molecular Formula | C12H18O |
| Wikipedia | carvacryl ethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.275 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 142.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D Q S g m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q C O C C k w B E I q A e A w P A O w A A B A A A I A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 178.136 |
| Exact Mass | 178.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9728 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8583 |
| P-glycoprotein Substrate | Non-substrate | 0.6656 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7063 |
| Non-inhibitor | 0.9301 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8345 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8336 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8194 |
| CYP450 2D6 Substrate | Substrate | 0.5268 |
| CYP450 3A4 Substrate | Substrate | 0.5139 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9471 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8089 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8792 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6156 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9652 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6713 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8798 |
| Non-inhibitor | 0.7370 | |
| AMES Toxicity | Non AMES toxic | 0.9225 |
| Carcinogens | Non-carcinogens | 0.6225 |
| Fish Toxicity | High FHMT | 0.8520 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8983 |
| Honey Bee Toxicity | High HBT | 0.8407 |
| Biodegradation | Not ready biodegradable | 0.6493 |
| Acute Oral Toxicity | III | 0.8403 |
| Carcinogenicity (Three-class) | Non-required | 0.5176 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5681 | LogS |
| Caco-2 Permeability | 1.6762 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9345 | LD50, mol/kg |
| Fish Toxicity | 0.9392 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3849 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Cumene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire