CINNAMYL ANTHRANILATE -- PROHIBITED
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CINNAMYL ANTHRANILATE -- PROHIBITED |
| Doc Type | BAN |
| CAS Reg.No.(or other ID) | 87-29-6 |
| Regnum |
189.113 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5284369 |
| IUPAC Name | [(E)-3-phenylprop-2-enyl] 2-aminobenzoate |
| InChI | InChI=1S/C16H15NO2/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+ |
| InChI Key | GABQNAFEZZDSCM-RMKNXTFCSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N |
| Molecular Formula | C16H15NO2 |
| Wikipedia | cinnamyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 253.301 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 308.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 6 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 Y A A A A A A A A A A B Q 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 | 253.11 |
| Exact Mass | 253.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9722 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.7664 |
| P-glycoprotein Substrate | Non-substrate | 0.8623 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6615 |
| Non-inhibitor | 0.7193 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8020 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7437 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7946 |
| CYP450 2D6 Substrate | Non-substrate | 0.8482 |
| CYP450 3A4 Substrate | Non-substrate | 0.7061 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8857 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5470 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7944 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6535 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8495 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7936 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9548 |
| Non-inhibitor | 0.8991 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6214 |
| Fish Toxicity | High FHMT | 0.9876 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9868 |
| Honey Bee Toxicity | Low HBT | 0.6375 |
| Biodegradation | Not ready biodegradable | 0.6495 |
| Acute Oral Toxicity | III | 0.8253 |
| Carcinogenicity (Three-class) | Non-required | 0.5431 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8551 | LogS |
| Caco-2 Permeability | 1.6002 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7358 | LD50, mol/kg |
| Fish Toxicity | 0.1411 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7445 | 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 - Styrene - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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