BETA-NAPHTHYL ANTHRANILATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BETA-NAPHTHYL ANTHRANILATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 63449-68-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62217 |
| IUPAC Name | naphthalen-2-yl 2-aminobenzoate |
| InChI | InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2 |
| InChI Key | YJFCKXVXEKHSEC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N |
| Molecular Formula | C17H13NO2 |
| Wikipedia | β-naphthyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 263.296 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 344.0 |
| 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 M A A A A A A A A D B V A A A H g A Q A A A A D A y B m A A w z s B A B A C I A i T S S A C C C A A k I g A I i A E G b M g M J j q E t Z u C O 6 D m 0 B E I 6 c e Y y L C O o A A B A A A S A A B A A A I A A C Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.3 |
| Monoisotopic Mass | 263.095 |
| Exact Mass | 263.095 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9212 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.5804 |
| P-glycoprotein Substrate | Non-substrate | 0.8314 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6579 |
| Non-inhibitor | 0.8977 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8612 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5492 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8109 |
| CYP450 2D6 Substrate | Non-substrate | 0.7074 |
| CYP450 3A4 Substrate | Non-substrate | 0.6163 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8834 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5882 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9050 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5271 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7264 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5066 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9299 |
| Non-inhibitor | 0.8239 | |
| AMES Toxicity | AMES toxic | 0.6481 |
| Carcinogens | Non-carcinogens | 0.8353 |
| Fish Toxicity | High FHMT | 0.9789 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8466 |
| Honey Bee Toxicity | High HBT | 0.5775 |
| Biodegradation | Not ready biodegradable | 0.6402 |
| Acute Oral Toxicity | III | 0.7089 |
| Carcinogenicity (Three-class) | Warning | 0.6266 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5467 | LogS |
| Caco-2 Permeability | 1.2992 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9723 | LD50, mol/kg |
| Fish Toxicity | 0.3289 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6456 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Naphthalene - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Monocyclic benzene moiety - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Primary amine - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire