3-METHYL-2-CYCLOHEXEN-1-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-METHYL-2-CYCLOHEXEN-1-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1193-18-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14511 |
| IUPAC Name | 3-methylcyclohex-2-en-1-one |
| InChI | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 |
| InChI Key | IITQJMYAYSNIMI-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=O)CCC1 |
| Molecular Formula | C7H10O |
| Wikipedia | 3-methyl-2-cyclohexen-1-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 110.156 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A 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 E g A A B I A A Q A A A A A A g A A I A Q M I 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 A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 110.073 |
| Exact Mass | 110.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9122 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8386 |
| P-glycoprotein Substrate | Non-substrate | 0.6249 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6779 |
| Non-inhibitor | 0.9619 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7197 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4893 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8160 |
| CYP450 2D6 Substrate | Non-substrate | 0.8552 |
| CYP450 3A4 Substrate | Non-substrate | 0.5302 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7069 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9404 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9017 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9625 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8649 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6648 |
| Non-inhibitor | 0.9103 | |
| AMES Toxicity | Non AMES toxic | 0.9389 |
| Carcinogens | Non-carcinogens | 0.8632 |
| Fish Toxicity | High FHMT | 0.6025 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6228 |
| Honey Bee Toxicity | High HBT | 0.8143 |
| Biodegradation | Ready biodegradable | 0.8818 |
| Acute Oral Toxicity | III | 0.7807 |
| Carcinogenicity (Three-class) | Non-required | 0.5575 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3635 | LogS |
| Caco-2 Permeability | 1.8287 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7906 | LD50, mol/kg |
| Fish Toxicity | 1.2885 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5634 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
From ClassyFire