4-METHYL-2,6-DIMETHOXYPHENOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,6-DIMETHOXY-p-CRESOL, 4-METHYLSYRINGOL |
| Chemical Names: | 2,6-DIMETHOXY-p-CRESOL |
| CAS number: | 6638-05-07 |
| JECFA number: | 722 |
| FEMA number: | 3704 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2000 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 901-JECFA 55/44 |
| Tox Monograph: | FAS 46-JECFA 55/165 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/170 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5289624 |
| IUPAC Name | benzyl N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]carbamate |
| InChI | InChI=1S/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14?,19-/m0/s1 |
| InChI Key | CLDDOKCDXBMMKZ-PKDNWHCCSA-N |
| Canonical SMILES | CC(C(=O)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2 |
| Molecular Formula | C21H24N2O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 384.432 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Complexity | 525.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 O 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 Y A A A A A A A A A A B Q A A A H g A Q C A A A D C z h m A Y y D o L A B g C I A q F S G A A C A A A g I A A I i I G O C I k I Z j K C s T u c c A A k 1 h G I u A e Y y K C O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 105.0 |
| Monoisotopic Mass | 384.169 |
| Exact Mass | 384.169 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.6614 |
| Human Intestinal Absorption | HIA+ | 0.9131 |
| Caco-2 Permeability | Caco2- | 0.8104 |
| P-glycoprotein Substrate | Substrate | 0.6172 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8906 |
| Non-inhibitor | 0.9158 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9260 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8461 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7761 |
| CYP450 2D6 Substrate | Non-substrate | 0.7787 |
| CYP450 3A4 Substrate | Non-substrate | 0.5331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7504 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8049 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9092 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8558 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6534 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8281 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.9116 | |
| AMES Toxicity | Non AMES toxic | 0.7618 |
| Carcinogens | Non-carcinogens | 0.8782 |
| Fish Toxicity | High FHMT | 0.9613 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9921 |
| Honey Bee Toxicity | Low HBT | 0.6103 |
| Biodegradation | Not ready biodegradable | 0.9054 |
| Acute Oral Toxicity | III | 0.6800 |
| Carcinogenicity (Three-class) | Non-required | 0.6759 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8713 | LogS |
| Caco-2 Permeability | -0.0024 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2664 | LD50, mol/kg |
| Fish Toxicity | 1.0379 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2014 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Tyrosine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid amide - Amphetamine or derivatives - Benzyloxycarbonyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carbamic acid ester - Secondary carboxylic acid amide - Carboxamide group - Ketone - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire