5-NONEN-TRANS-2-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 5-NONEN-TRANS-2-ONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 27039-84-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5363537 |
| IUPAC Name | (E)-non-5-en-2-one |
| InChI | InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+ |
| InChI Key | RXFZCBZCGBDPDT-AATRIKPKSA-N |
| Canonical SMILES | CCCC=CCCC(=O)C |
| Molecular Formula | C9H16O |
| Wikipedia | (5E)-5-nonen-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 114.0 |
| 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 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 E A A A g A A B I A A Q A A A A A A g A A I A A 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 | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8827 |
| P-glycoprotein Substrate | Non-substrate | 0.6399 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8009 |
| Non-inhibitor | 0.7215 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8815 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5665 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8330 |
| CYP450 2D6 Substrate | Non-substrate | 0.8559 |
| CYP450 3A4 Substrate | Non-substrate | 0.6558 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7691 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9365 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9400 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9676 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7680 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7513 |
| Non-inhibitor | 0.8859 | |
| AMES Toxicity | Non AMES toxic | 0.8650 |
| Carcinogens | Carcinogens | 0.6228 |
| Fish Toxicity | High FHMT | 0.9349 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9942 |
| Honey Bee Toxicity | High HBT | 0.7845 |
| Biodegradation | Ready biodegradable | 0.7371 |
| Acute Oral Toxicity | III | 0.8703 |
| Carcinogenicity (Three-class) | Non-required | 0.7311 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5495 | LogS |
| Caco-2 Permeability | 1.4526 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7655 | LD50, mol/kg |
| Fish Toxicity | 0.7717 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9546 | 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 acyclic compounds |
| Substituents | Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic 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