ACETANISOLE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ACETANISOLE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 100-06-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7476 |
| IUPAC Name | 1-(4-methoxyphenyl)ethanone |
| InChI | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
| InChI Key | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=C(C=C1)OC |
| Molecular Formula | C9H10O2 |
| Wikipedia | 4-acetylanisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 135.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 G g A A A A A A D A S A m A I y B o A A B A C I A q B S A A A C C A A k I A A I i A E G C M g M J j K E N R q A M S A k w B E I q Y e I z I D O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 150.068 |
| Exact Mass | 150.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9086 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9295 |
| P-glycoprotein Substrate | Non-substrate | 0.7395 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9082 |
| Non-inhibitor | 0.9404 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8514 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8915 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8102 |
| CYP450 2D6 Substrate | Non-substrate | 0.8128 |
| CYP450 3A4 Substrate | Non-substrate | 0.5992 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7891 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9740 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9648 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7787 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9314 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8173 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9100 |
| Non-inhibitor | 0.9626 | |
| AMES Toxicity | Non AMES toxic | 0.9398 |
| Carcinogens | Non-carcinogens | 0.7565 |
| Fish Toxicity | High FHMT | 0.6721 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9660 |
| Honey Bee Toxicity | High HBT | 0.8773 |
| Biodegradation | Ready biodegradable | 0.8168 |
| Acute Oral Toxicity | III | 0.9398 |
| Carcinogenicity (Three-class) | Non-required | 0.5908 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1607 | LogS |
| Caco-2 Permeability | 1.8271 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8875 | LD50, mol/kg |
| Fish Toxicity | 1.8859 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3680 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
From ClassyFire