4-PROPENYL-2,6-DIMETHOXYPHENOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-PROPENYL-2,6-DIMETHOXYPHENOL |
| FEMA Number | 3728 |
| CAS Reg.No.(or other ID) | 20675-95-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352905 |
| IUPAC Name | 2,6-dimethoxy-4-[(E)-prop-1-enyl]phenol |
| InChI | InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+ |
| InChI Key | YFHOHYAUMDHSBX-SNAWJCMRSA-N |
| Canonical SMILES | CC=CC1=CC(=C(C(=C1)OC)O)OC |
| Molecular Formula | C11H14O3 |
| Wikipedia | 2,6-dimethoxy-4-propenylphenol,(E)- |
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 | 3 |
| Complexity | 177.0 |
| 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 B 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 | 2.5 |
| 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 | 1 |
| 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+ | 0.8500 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.8763 |
| P-glycoprotein Substrate | Non-substrate | 0.6574 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6566 |
| Non-inhibitor | 0.8003 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9022 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7678 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7720 |
| CYP450 2D6 Substrate | Non-substrate | 0.7402 |
| CYP450 3A4 Substrate | Non-substrate | 0.5811 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6638 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9867 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9386 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8344 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8118 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6139 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9399 |
| Non-inhibitor | 0.9518 | |
| AMES Toxicity | Non AMES toxic | 0.8234 |
| Carcinogens | Non-carcinogens | 0.8028 |
| Fish Toxicity | High FHMT | 0.7847 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9296 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.8057 |
| Acute Oral Toxicity | III | 0.8191 |
| Carcinogenicity (Three-class) | Non-required | 0.5736 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7609 | LogS |
| Caco-2 Permeability | 1.5046 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2013 | LD50, mol/kg |
| Fish Toxicity | 1.3659 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7874 | 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 - Styrene - 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