ALLYL ANTHRANILATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
Mainterm | ALLYL ANTHRANILATE |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 7493-63-2 |
Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 24116 |
IUPAC Name | prop-2-enyl 2-aminobenzoate |
InChI | InChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2 |
InChI Key | UCANFCXAKYMFGA-UHFFFAOYSA-N |
Canonical SMILES | C=CCOC(=O)C1=CC=CC=C1N |
Molecular Formula | C10H11NO2 |
Wikipedia | allyl anthranilate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 177.203 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 4 |
Complexity | 191.0 |
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 h m A I w y I B A B A C I A i T S S A C C A A A k A g A I i A E A b M g I J j q A t Z m C M Y B m 0 A E 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 | 52.3 |
Monoisotopic Mass | 177.079 |
Exact Mass | 177.079 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 13 |
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+ | 0.9663 |
Human Intestinal Absorption | HIA+ | 0.9747 |
Caco-2 Permeability | Caco2+ | 0.7399 |
P-glycoprotein Substrate | Non-substrate | 0.8871 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.8181 |
Non-inhibitor | 0.9056 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8475 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6952 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8546 |
CYP450 2D6 Substrate | Non-substrate | 0.8373 |
CYP450 3A4 Substrate | Non-substrate | 0.7428 |
CYP450 1A2 Inhibitor | Inhibitor | 0.7128 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8182 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8653 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.6252 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6881 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9522 |
Non-inhibitor | 0.9602 | |
AMES Toxicity | Non AMES toxic | 0.9239 |
Carcinogens | Non-carcinogens | 0.6337 |
Fish Toxicity | High FHMT | 0.9898 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9773 |
Honey Bee Toxicity | Low HBT | 0.5994 |
Biodegradation | Ready biodegradable | 0.5713 |
Acute Oral Toxicity | III | 0.8335 |
Carcinogenicity (Three-class) | Non-required | 0.6425 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.5900 | LogS |
Caco-2 Permeability | 1.6367 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.8411 | LD50, mol/kg |
Fish Toxicity | 0.6079 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.3156 | 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 | Benzoic acid esters |
Alternative Parents | |
Molecular Framework | Aromatic homomonocyclic compounds |
Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
From ClassyFire