4-METHOXYBENZOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-METHOXYBENZOIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 100-09-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7478 |
| IUPAC Name | 4-methoxybenzoic acid |
| InChI | InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) |
| InChI Key | ZEYHEAKUIGZSGI-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)C(=O)O |
| Molecular Formula | C8H8O3 |
| Wikipedia | 4-methoxybenzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.149 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 136.0 |
| 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 D o A A B g C I A i D S C A A C C A A k I A A I i A E G C M g M J j K E N R q A c S A k w B E I u Y e I 7 C z 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 | 46.5 |
| Monoisotopic Mass | 152.047 |
| Exact Mass | 152.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.7427 |
| Human Intestinal Absorption | HIA+ | 0.9887 |
| Caco-2 Permeability | Caco2+ | 0.8682 |
| P-glycoprotein Substrate | Non-substrate | 0.7105 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9617 |
| Non-inhibitor | 0.9644 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8791 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9255 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7458 |
| CYP450 2D6 Substrate | Non-substrate | 0.9172 |
| CYP450 3A4 Substrate | Non-substrate | 0.6947 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6776 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9764 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9848 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9761 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9640 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9493 |
| Non-inhibitor | 0.9791 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8321 |
| Fish Toxicity | High FHMT | 0.7015 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.8502 |
| Biodegradation | Ready biodegradable | 0.8781 |
| Acute Oral Toxicity | III | 0.8243 |
| Carcinogenicity (Three-class) | Non-required | 0.5851 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8579 | LogS |
| Caco-2 Permeability | 1.1158 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8917 | LD50, mol/kg |
| Fish Toxicity | 1.9309 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0748 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Methoxybenzoic acids and derivatives |
| Direct Parent | P-methoxybenzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
From ClassyFire
Targets
- General Function:
- Receptor binding
- Specific Function:
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name:
- PLA2G1B
- Uniprot ID:
- P04054
- Molecular Weight:
- 16359.535 Da
- General Function:
- Phospholipase a2 activity
- Specific Function:
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
- Gene Name:
- PLA2G2E
- Uniprot ID:
- Q9NZK7
- Molecular Weight:
- 15988.525 Da
From T3DB