3-PENTEN-2-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-PENTEN-2-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 625-33-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 637920 |
| IUPAC Name | (E)-pent-3-en-2-one |
| InChI | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ |
| InChI Key | LABTWGUMFABVFG-ONEGZZNKSA-N |
| Canonical SMILES | CC=CC(=O)C |
| Molecular Formula | C5H8O |
| Wikipedia | (E)-3-penten-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.118 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 72.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A C A S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A A A A E g A A A A A A Q A A A A A A A A A I A Y 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 A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 84.058 |
| Exact Mass | 84.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9835 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.8067 |
| P-glycoprotein Substrate | Non-substrate | 0.8015 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9069 |
| Non-inhibitor | 0.9443 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9175 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5208 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8090 |
| CYP450 2D6 Substrate | Non-substrate | 0.9257 |
| CYP450 3A4 Substrate | Non-substrate | 0.7244 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7766 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9607 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9035 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9655 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8407 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9387 |
| Non-inhibitor | 0.9695 | |
| AMES Toxicity | AMES toxic | 0.5158 |
| Carcinogens | Carcinogens | 0.7187 |
| Fish Toxicity | Low FHMT | 0.5635 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8833 |
| Honey Bee Toxicity | High HBT | 0.8493 |
| Biodegradation | Ready biodegradable | 0.6928 |
| Acute Oral Toxicity | III | 0.8234 |
| Carcinogenicity (Three-class) | Non-required | 0.6586 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0210 | LogS |
| Caco-2 Permeability | 1.6232 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9277 | LD50, mol/kg |
| Fish Toxicity | 2.1351 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4127 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire