2-CYCLOPENTYLCYCLOPENTANONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-CYCLOPENTYLCYCLOPENTANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4884-24-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21003 |
| IUPAC Name | 2-cyclopentylcyclopentan-1-one |
| InChI | InChI=1S/C10H16O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h8-9H,1-7H2 |
| InChI Key | CWZGKTMWPFTJCS-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(C1)C2CCCC2=O |
| Molecular Formula | C10H16O |
| Wikipedia | 2-cyclopentylcyclopentanone |
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 | 1 |
| Complexity | 156.0 |
| 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 M 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 A A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C O g 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 | 2.6 |
| 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 | 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+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7463 |
| P-glycoprotein Substrate | Non-substrate | 0.8438 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8461 |
| Non-inhibitor | 0.9526 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8211 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7736 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8575 |
| CYP450 2D6 Substrate | Non-substrate | 0.8602 |
| CYP450 3A4 Substrate | Non-substrate | 0.6456 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8626 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8566 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9634 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9344 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9820 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9214 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8182 |
| Non-inhibitor | 0.9152 | |
| AMES Toxicity | Non AMES toxic | 0.8531 |
| Carcinogens | Non-carcinogens | 0.8216 |
| Fish Toxicity | High FHMT | 0.7200 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5997 |
| Honey Bee Toxicity | High HBT | 0.7650 |
| Biodegradation | Ready biodegradable | 0.5534 |
| Acute Oral Toxicity | III | 0.6125 |
| Carcinogenicity (Three-class) | Non-required | 0.6541 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4710 | LogS |
| Caco-2 Permeability | 1.5500 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9987 | LD50, mol/kg |
| Fish Toxicity | 2.2621 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2781 | 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