2-(TRANS-2-PENTENYL)CYCLOPENTANONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-(TRANS-2-PENTENYL)CYCLOPENTANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51608-18-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6437002 |
| IUPAC Name | 2-[(E)-pent-2-enyl]cyclopentan-1-one |
| InChI | InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h3-4,9H,2,5-8H2,1H3/b4-3+ |
| InChI Key | ZIJOSCABGITYIL-ONEGZZNKSA-N |
| Canonical SMILES | CCC=CCC1CCCC1=O |
| Molecular Formula | C10H16O |
| Wikipedia | (2E)-2-(2-pentenyl)cyclopentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 158.0 |
| 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 Y 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 D Q 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 M I i A C O 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8021 |
| P-glycoprotein Substrate | Non-substrate | 0.7148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6227 |
| Non-inhibitor | 0.8873 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8162 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4992 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8161 |
| CYP450 2D6 Substrate | Non-substrate | 0.8612 |
| CYP450 3A4 Substrate | Non-substrate | 0.5805 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6986 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8888 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9381 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8716 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7553 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5736 |
| Non-inhibitor | 0.8659 | |
| AMES Toxicity | Non AMES toxic | 0.8504 |
| Carcinogens | Non-carcinogens | 0.7870 |
| Fish Toxicity | High FHMT | 0.7762 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9581 |
| Honey Bee Toxicity | High HBT | 0.7942 |
| Biodegradation | Not ready biodegradable | 0.6880 |
| Acute Oral Toxicity | III | 0.8724 |
| Carcinogenicity (Three-class) | Non-required | 0.6122 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0119 | LogS |
| Caco-2 Permeability | 1.4242 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6252 | LD50, mol/kg |
| Fish Toxicity | 1.2857 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6694 | 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 - 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