METHYL N-ACETYLANTHRANILATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL N-ACETYLANTHRANILATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 2719-08-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17623 |
| IUPAC Name | methyl 2-acetamidobenzoate |
| InChI | InChI=1S/C10H11NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h3-6H,1-2H3,(H,11,12) |
| InChI Key | UYQKZKVNYKOXHG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)NC1=CC=CC=C1C(=O)OC |
| Molecular Formula | C10H11NO3 |
| Wikipedia | methyl N-acetylanthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 193.202 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 227.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 H g A Q A A A A D A i B m A I y y I L A B A C I A i X S W A C C A A A l A g A I i A E A b M g I J j r A t Z m E M Y h m 1 A H I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.4 |
| Monoisotopic Mass | 193.074 |
| Exact Mass | 193.074 |
| 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 | 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 0.9525 |
| Caco-2 Permeability | Caco2+ | 0.7564 |
| P-glycoprotein Substrate | Non-substrate | 0.8769 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8817 |
| Non-inhibitor | 0.9373 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9446 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8905 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7850 |
| CYP450 2D6 Substrate | Non-substrate | 0.8488 |
| CYP450 3A4 Substrate | Non-substrate | 0.5895 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6517 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8750 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9089 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8515 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9916 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8102 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9909 |
| Non-inhibitor | 0.9598 | |
| AMES Toxicity | Non AMES toxic | 0.7490 |
| Carcinogens | Non-carcinogens | 0.7299 |
| Fish Toxicity | High FHMT | 0.8250 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6186 |
| Honey Bee Toxicity | Low HBT | 0.7817 |
| Biodegradation | Ready biodegradable | 0.7553 |
| Acute Oral Toxicity | III | 0.7650 |
| Carcinogenicity (Three-class) | Non-required | 0.6646 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9186 | LogS |
| Caco-2 Permeability | 1.5416 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5738 | LD50, mol/kg |
| Fish Toxicity | 1.5357 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2639 | 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 | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Acetanilide - Benzoate ester - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Acetamide - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
From ClassyFire