P-MENTHA-8-THIOL-3-ONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | P-MENTHA-8-THIOL-3-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 38462-22-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61982 |
| IUPAC Name | 5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one |
| InChI | InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3 |
| InChI Key | RVOKNSFEAOYULQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(=O)C1)C(C)(C)S |
| Molecular Formula | C10H18OS |
| Wikipedia | p-mentha-8-thiol-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.313 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 186.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A B 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 Q A A A A A D Q S A w A A C A A A A A A Q 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 | 18.1 |
| Monoisotopic Mass | 186.108 |
| Exact Mass | 186.108 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9851 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7388 |
| P-glycoprotein Substrate | Non-substrate | 0.5737 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7856 |
| Non-inhibitor | 0.9181 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8241 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7350 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7511 |
| CYP450 2D6 Substrate | Non-substrate | 0.8222 |
| CYP450 3A4 Substrate | Substrate | 0.6490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7596 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7397 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8481 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9113 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9234 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9567 |
| Non-inhibitor | 0.7480 | |
| AMES Toxicity | Non AMES toxic | 0.7608 |
| Carcinogens | Non-carcinogens | 0.8286 |
| Fish Toxicity | High FHMT | 0.9545 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5684 |
| Honey Bee Toxicity | High HBT | 0.8215 |
| Biodegradation | Not ready biodegradable | 0.9278 |
| Acute Oral Toxicity | III | 0.6378 |
| Carcinogenicity (Three-class) | Non-required | 0.6405 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5242 | LogS |
| Caco-2 Permeability | 1.9632 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0491 | LD50, mol/kg |
| Fish Toxicity | 1.6896 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2905 | 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 - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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