BETA-NAPHTHYL ETHYL ETHER
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BETA-NAPHTHYL ETHYL ETHER |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 93-18-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7129 |
| IUPAC Name | 2-ethoxynaphthalene |
| InChI | InChI=1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3 |
| InChI Key | GUMOJENFFHZAFP-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=CC2=CC=CC=C2C=C1 |
| Molecular Formula | C12H12O |
| Wikipedia | β-naphthyl ethyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.227 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 155.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 D B U A A A G g A A A A A A D A S g m A I y B s A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q C O C C k w B E I q A e A w L A O o A A B A A A Q A A B A A A I A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 172.089 |
| Exact Mass | 172.089 |
| 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+ | 0.9500 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8554 |
| P-glycoprotein Substrate | Non-substrate | 0.5722 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6286 |
| Non-inhibitor | 0.7352 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7493 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5549 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7768 |
| CYP450 2D6 Substrate | Non-substrate | 0.7998 |
| CYP450 3A4 Substrate | Non-substrate | 0.5909 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9919 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5772 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8830 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8192 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9519 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8240 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7761 |
| Non-inhibitor | 0.7407 | |
| AMES Toxicity | AMES toxic | 0.5149 |
| Carcinogens | Non-carcinogens | 0.7710 |
| Fish Toxicity | High FHMT | 0.9382 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.8757 |
| Biodegradation | Not ready biodegradable | 0.8328 |
| Acute Oral Toxicity | III | 0.8637 |
| Carcinogenicity (Three-class) | Warning | 0.5112 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4214 | LogS |
| Caco-2 Permeability | 1.5364 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7114 | LD50, mol/kg |
| Fish Toxicity | 0.8546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0518 | 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 | Naphthalene - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - 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