METHYLCYCLOPENTENOLONE
General Information
| Mainterm | METHYLCYCLOPENTENOLONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 765-70-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61209 |
| IUPAC Name | 3-methylcyclopentane-1,2-dione |
| InChI | InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 |
| InChI Key | OACYKCIZDVVNJL-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(=O)C1=O |
| Molecular Formula | C6H8O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.128 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 138.0 |
| 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 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 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 C g A 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 | 34.1 |
| Monoisotopic Mass | 112.052 |
| Exact Mass | 112.052 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7313 |
| P-glycoprotein Substrate | Non-substrate | 0.7528 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5361 |
| Non-inhibitor | 0.9599 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8348 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7120 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8173 |
| CYP450 2D6 Substrate | Non-substrate | 0.8529 |
| CYP450 3A4 Substrate | Non-substrate | 0.5504 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7505 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9437 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9398 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9386 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9874 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9805 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9268 |
| Non-inhibitor | 0.9126 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8427 |
| Fish Toxicity | Low FHMT | 0.7530 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8596 |
| Honey Bee Toxicity | High HBT | 0.6480 |
| Biodegradation | Ready biodegradable | 0.8872 |
| Acute Oral Toxicity | III | 0.7513 |
| Carcinogenicity (Three-class) | Non-required | 0.6132 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8431 | LogS |
| Caco-2 Permeability | 1.4413 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5857 | LD50, mol/kg |
| Fish Toxicity | 2.2531 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2864 | 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