4-METHOXYPHENOL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHOXYPHENOL |
| CAS Reg.No.(or other ID) | 150-76-5 |
| Regnum |
176.170 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9015 |
| IUPAC Name | 4-methoxyphenol |
| InChI | InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 |
| InChI Key | NWVVVBRKAWDGAB-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)O |
| Molecular Formula | C7H8O2 |
| Wikipedia | mequinol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.139 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 75.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A S A k A I y B o A A B g C A A C 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 G M R q A c C A k w B E I u A f A Q A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 124.052 |
| Exact Mass | 124.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8326 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.9069 |
| P-glycoprotein Substrate | Non-substrate | 0.7398 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9464 |
| Non-inhibitor | 0.9489 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8478 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8583 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7522 |
| CYP450 2D6 Substrate | Non-substrate | 0.8500 |
| CYP450 3A4 Substrate | Non-substrate | 0.6692 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5533 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9786 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9721 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8446 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9423 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8921 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8366 |
| Non-inhibitor | 0.9603 | |
| AMES Toxicity | Non AMES toxic | 0.9380 |
| Carcinogens | Non-carcinogens | 0.7837 |
| Fish Toxicity | Low FHMT | 0.6323 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9226 |
| Honey Bee Toxicity | High HBT | 0.8567 |
| Biodegradation | Ready biodegradable | 0.7937 |
| Acute Oral Toxicity | III | 0.8381 |
| Carcinogenicity (Three-class) | Non-required | 0.5014 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4778 | LogS |
| Caco-2 Permeability | 1.5237 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9966 | LD50, mol/kg |
| Fish Toxicity | 2.0613 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0150 | 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 - 4-alkoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - 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