cis- and trans-MERCAPTO-p-MENTHAN-3-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 29725-66-4 |
| JECFA number: | 1673 |
| FEMA number: | 4300 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92649 |
| IUPAC Name | S-[2-(4-methyl-2-oxocyclohexyl)propan-2-yl] ethanethioate |
| InChI | InChI=1S/C12H20O2S/c1-8-5-6-10(11(14)7-8)12(3,4)15-9(2)13/h8,10H,5-7H2,1-4H3 |
| InChI Key | AMXPURQVAMENCC-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(=O)C1)C(C)(C)SC(=O)C |
| Molecular Formula | C12H20O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 228.35 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 271.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 g I A I A Q A A A A A A A A A B A A A A E A A A A A A B I g A A A A A A A A A A A g 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 | 59.4 |
| Monoisotopic Mass | 228.118 |
| Exact Mass | 228.118 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9743 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7221 |
| P-glycoprotein Substrate | Non-substrate | 0.6386 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6266 |
| Non-inhibitor | 0.8385 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8548 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8048 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7786 |
| CYP450 2D6 Substrate | Non-substrate | 0.8455 |
| CYP450 3A4 Substrate | Substrate | 0.6083 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8694 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8455 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9288 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8857 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8988 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9680 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9397 |
| Non-inhibitor | 0.7858 | |
| AMES Toxicity | Non AMES toxic | 0.7107 |
| Carcinogens | Non-carcinogens | 0.7774 |
| Fish Toxicity | High FHMT | 0.9296 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5350 |
| Honey Bee Toxicity | High HBT | 0.7933 |
| Biodegradation | Not ready biodegradable | 0.8906 |
| Acute Oral Toxicity | III | 0.6147 |
| Carcinogenicity (Three-class) | Non-required | 0.6797 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0113 | LogS |
| Caco-2 Permeability | 1.7666 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1988 | LD50, mol/kg |
| Fish Toxicity | 1.8710 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2140 | 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 | Monocyclic monoterpenoid - P-menthane monoterpenoid - Ketone - Thiocarboxylic acid ester - Cyclic ketone - Carbothioic s-ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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