P-MENTHAN-2-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | P-MENTHAN-2-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 499-70-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10362 |
| IUPAC Name | 2-methyl-5-propan-2-ylcyclohexan-1-one |
| InChI | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3 |
| InChI Key | GCRTVIUGJCJVDD-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(CC1=O)C(C)C |
| Molecular Formula | C10H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 149.0 |
| 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 w 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 i M C O g A A A A A A A A A C 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 | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9665 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.8464 |
| P-glycoprotein Substrate | Non-substrate | 0.6481 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7782 |
| Non-inhibitor | 0.9292 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8125 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7285 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8134 |
| CYP450 2D6 Substrate | Non-substrate | 0.7546 |
| CYP450 3A4 Substrate | Substrate | 0.5654 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7503 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9535 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9399 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9700 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9679 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8099 |
| Non-inhibitor | 0.8003 | |
| AMES Toxicity | AMES toxic | 0.5539 |
| Carcinogens | Non-carcinogens | 0.7934 |
| Fish Toxicity | High FHMT | 0.8940 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6482 |
| Honey Bee Toxicity | High HBT | 0.7603 |
| Biodegradation | Not ready biodegradable | 0.6596 |
| Acute Oral Toxicity | III | 0.7891 |
| Carcinogenicity (Three-class) | Non-required | 0.7053 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4279 | LogS |
| Caco-2 Permeability | 1.8274 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9910 | LD50, mol/kg |
| Fish Toxicity | 1.5786 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1359 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire