1,4-DIMETHYL-4-ACETYL-1-CYCLOHEXENE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1,4-DIMETHYL-4-ACETYL-1-CYCLOHEXENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 43219-68-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65289 |
| IUPAC Name | 1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone |
| InChI | InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3 |
| InChI Key | BIUSXTISNNLMOR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1)(C)C(=O)C |
| Molecular Formula | C10H16O |
| Wikipedia | 1,4-dimethyl-3-cyclohexenyl methyl ketone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 203.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 g A A A A A A A A A A A A A A A A G g A A A A A A D g S A g A A C A A A A A A C I A q B S A A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i A A P 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 A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9769 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7895 |
| P-glycoprotein Substrate | Non-substrate | 0.5132 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7139 |
| Inhibitor | 0.5219 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7812 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3877 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8550 |
| CYP450 2D6 Substrate | Non-substrate | 0.8661 |
| CYP450 3A4 Substrate | Substrate | 0.5348 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7446 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8355 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9523 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8464 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9129 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7686 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8420 |
| Non-inhibitor | 0.8183 | |
| AMES Toxicity | Non AMES toxic | 0.9612 |
| Carcinogens | Non-carcinogens | 0.6894 |
| Fish Toxicity | High FHMT | 0.7855 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9422 |
| Honey Bee Toxicity | High HBT | 0.8219 |
| Biodegradation | Ready biodegradable | 0.6051 |
| Acute Oral Toxicity | III | 0.6134 |
| Carcinogenicity (Three-class) | Non-required | 0.5015 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3217 | LogS |
| Caco-2 Permeability | 1.8785 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3701 | LD50, mol/kg |
| Fish Toxicity | 0.4766 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5198 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire