METHYLCYCLOPENTENOLONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYLCYCLOPENTENOLONE |
| FEMA Number | 2700 |
| CAS Reg.No.(or other ID) | 80-71-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6660 |
| IUPAC Name | 2-hydroxy-3-methylcyclopent-2-en-1-one |
| InChI | InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3 |
| InChI Key | CFAKWWQIUFSQFU-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(=O)CC1)O |
| Molecular Formula | C6H8O2 |
| Wikipedia | methylcyclopentenolone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 156.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D A S A g A A C A A A A A g C I A o B Q A A I A A A A g I A A A C A F A A E g A A B I A A A A A Q A A E g A A I A Q O I Q 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 | 37.3 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| 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+ | 0.9062 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.7412 |
| P-glycoprotein Substrate | Non-substrate | 0.6201 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6092 |
| Non-inhibitor | 0.9702 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8083 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8002 |
| CYP450 2D6 Substrate | Non-substrate | 0.8724 |
| CYP450 3A4 Substrate | Substrate | 0.5714 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6661 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9276 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8973 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8772 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9633 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8783 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9308 |
| Non-inhibitor | 0.9000 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9012 |
| Fish Toxicity | Low FHMT | 0.6131 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5878 |
| Honey Bee Toxicity | High HBT | 0.7892 |
| Biodegradation | Ready biodegradable | 0.9519 |
| Acute Oral Toxicity | III | 0.6549 |
| Carcinogenicity (Three-class) | Non-required | 0.5268 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3825 | LogS |
| Caco-2 Permeability | 1.6691 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7278 | LD50, mol/kg |
| Fish Toxicity | 1.7619 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7902 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Enol - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire