4-METHYL-2,6-DIMETHOXYPHENOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHYL-2,6-DIMETHOXYPHENOL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 6638-05-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 240925 |
| IUPAC Name | 2,6-dimethoxy-4-methylphenol |
| InChI | InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 |
| InChI Key | ZFBNNSOJNZBLLS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C(=C1)OC)O)OC |
| Molecular Formula | C9H12O3 |
| Wikipedia | 4-methyl-2,6-dimethoxyphenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.192 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 124.0 |
| 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 A 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 | 168.079 |
| Exact Mass | 168.079 |
| 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+ | 0.8629 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.8742 |
| P-glycoprotein Substrate | Non-substrate | 0.6903 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7613 |
| Non-inhibitor | 0.8524 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8998 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8628 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7957 |
| CYP450 2D6 Substrate | Non-substrate | 0.7070 |
| CYP450 3A4 Substrate | Non-substrate | 0.5996 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7291 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9512 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8515 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9333 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7935 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9515 |
| Non-inhibitor | 0.9451 | |
| AMES Toxicity | Non AMES toxic | 0.8798 |
| Carcinogens | Non-carcinogens | 0.7960 |
| Fish Toxicity | High FHMT | 0.5203 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7595 |
| Honey Bee Toxicity | High HBT | 0.8331 |
| Biodegradation | Not ready biodegradable | 0.6893 |
| Acute Oral Toxicity | III | 0.8478 |
| Carcinogenicity (Three-class) | Non-required | 0.5566 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3388 | LogS |
| Caco-2 Permeability | 1.4613 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3658 | LD50, mol/kg |
| Fish Toxicity | 1.8307 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0976 | 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 | Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Anisole - Phenoxy compound - P-cresol - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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