4-Allyl-2,6-dimethoxyphenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Allyl-2,6-dimethoxyphenol |
| CAS number | 6627-88-9 |
| COE number | 11214 |
| JECFA number | 726 |
| Flavouring type | substances |
| FL No. | 04.051 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 226486 |
| IUPAC Name | 2,6-dimethoxy-4-prop-2-enylphenol |
| InChI | InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 |
| InChI Key | FWMPKHMKIJDEMJ-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC(=CC(=C1O)OC)CC=C |
| Molecular Formula | C11H14O3 |
| Wikipedia | 4-allyl-2,6-dimethoxyphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 167.0 |
| 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 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 C A A A D A S A m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J y K G M R q A c C M l w B U L u A e A 4 L w O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8665 |
| Human Intestinal Absorption | HIA+ | 0.9830 |
| Caco-2 Permeability | Caco2+ | 0.8429 |
| P-glycoprotein Substrate | Non-substrate | 0.6399 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5986 |
| Non-inhibitor | 0.5896 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8705 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7978 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8068 |
| CYP450 2D6 Substrate | Non-substrate | 0.8219 |
| CYP450 3A4 Substrate | Non-substrate | 0.6303 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5552 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9487 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8761 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5090 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6694 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5128 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9101 |
| Non-inhibitor | 0.9527 | |
| AMES Toxicity | Non AMES toxic | 0.8779 |
| Carcinogens | Non-carcinogens | 0.8200 |
| Fish Toxicity | High FHMT | 0.9582 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9692 |
| Honey Bee Toxicity | High HBT | 0.8272 |
| Biodegradation | Not ready biodegradable | 0.8395 |
| Acute Oral Toxicity | III | 0.8439 |
| Carcinogenicity (Three-class) | Non-required | 0.6545 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3137 | LogS |
| Caco-2 Permeability | 1.3548 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3677 | LD50, mol/kg |
| Fish Toxicity | 0.8172 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5882 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - 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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire