3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 21835-01-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62752 |
| IUPAC Name | 3-ethyl-2-hydroxycyclopent-2-en-1-one |
| InChI | InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 |
| InChI Key | JHWFWLUAUPZUCP-UHFFFAOYSA-N |
| Canonical SMILES | CCC1=C(C(=O)CC1)O |
| Molecular Formula | C7H10O2 |
| Wikipedia | 3-ethyl-1,2-cyclopentanedione |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 168.0 |
| 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 y C 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 | 126.068 |
| Exact Mass | 126.068 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8754 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7350 |
| P-glycoprotein Substrate | Non-substrate | 0.5410 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6514 |
| Non-inhibitor | 0.8950 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7948 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7667 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8308 |
| CYP450 2D6 Substrate | Non-substrate | 0.8769 |
| CYP450 3A4 Substrate | Substrate | 0.5535 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7578 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9114 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8777 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8309 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7569 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8119 |
| Non-inhibitor | 0.8077 | |
| AMES Toxicity | Non AMES toxic | 0.8907 |
| Carcinogens | Non-carcinogens | 0.8885 |
| Fish Toxicity | High FHMT | 0.7912 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9472 |
| Honey Bee Toxicity | High HBT | 0.8062 |
| Biodegradation | Ready biodegradable | 0.8015 |
| Acute Oral Toxicity | III | 0.5676 |
| Carcinogenicity (Three-class) | Non-required | 0.5909 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7009 | LogS |
| Caco-2 Permeability | 1.4086 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6533 | LD50, mol/kg |
| Fish Toxicity | 1.2979 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2210 | 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