METHYL BETA-NAPHTHYL KETONE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL BETA-NAPHTHYL KETONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 93-08-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7122 |
| IUPAC Name | 1-naphthalen-2-ylethanone |
| InChI | InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 |
| InChI Key | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC2=CC=CC=C2C=C1 |
| Molecular Formula | C12H10O |
| Wikipedia | 2-acetonaphthone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.211 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 197.0 |
| 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 A m A A y A M A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i M C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 170.073 |
| Exact Mass | 170.073 |
| 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+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9017 |
| P-glycoprotein Substrate | Non-substrate | 0.6453 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7896 |
| Non-inhibitor | 0.8206 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8175 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4801 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7529 |
| CYP450 2D6 Substrate | Non-substrate | 0.9280 |
| CYP450 3A4 Substrate | Non-substrate | 0.7054 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9225 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9560 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9351 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8046 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8963 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5160 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9031 |
| Non-inhibitor | 0.8845 | |
| AMES Toxicity | AMES toxic | 0.7758 |
| Carcinogens | Non-carcinogens | 0.7230 |
| Fish Toxicity | High FHMT | 0.8611 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.7558 |
| Biodegradation | Not ready biodegradable | 0.7254 |
| Acute Oral Toxicity | III | 0.8223 |
| Carcinogenicity (Three-class) | Non-required | 0.5138 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3534 | LogS |
| Caco-2 Permeability | 1.9917 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0695 | LD50, mol/kg |
| Fish Toxicity | 1.2354 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9309 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
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 - Acetophenone - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - 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
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Isoform Alpha-1: Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine.Isoform Alpha-2: Does not bind thyroid hormone and functions as a weak dominant negative inhibitor of thyroid hormone action.
- Gene Name:
- THRA
- Uniprot ID:
- P10827
- Molecular Weight:
- 54815.055 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB