4-MERCAPTO-4-METHYL-2-HEXANONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 851768-52-0 |
| JECFA number: | 1926 |
| FEMA number: | 4583 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11263567 |
| IUPAC Name | 4-methyl-4-sulfanylhexan-2-one |
| InChI | InChI=1S/C7H14OS/c1-4-7(3,9)5-6(2)8/h9H,4-5H2,1-3H3 |
| InChI Key | YMQSGAOXQWNUPQ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(CC(=O)C)S |
| Molecular Formula | C7H14OS |
| Wikipedia | 4-mercapto-4-methyl-2-hexanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.248 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 112.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A 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 A 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 A A 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 | 18.1 |
| Monoisotopic Mass | 146.077 |
| Exact Mass | 146.077 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9921 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6767 |
| P-glycoprotein Substrate | Non-substrate | 0.6587 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7098 |
| Non-inhibitor | 0.8876 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9474 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4943 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8001 |
| CYP450 2D6 Substrate | Non-substrate | 0.8430 |
| CYP450 3A4 Substrate | Non-substrate | 0.6067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5827 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8371 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9096 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8439 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9160 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8168 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9877 |
| Non-inhibitor | 0.7797 | |
| AMES Toxicity | Non AMES toxic | 0.9675 |
| Carcinogens | Carcinogens | 0.6903 |
| Fish Toxicity | High FHMT | 0.6848 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7555 |
| Honey Bee Toxicity | High HBT | 0.8566 |
| Biodegradation | Not ready biodegradable | 0.7672 |
| Acute Oral Toxicity | III | 0.6956 |
| Carcinogenicity (Three-class) | Non-required | 0.6898 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6376 | LogS |
| Caco-2 Permeability | 1.4872 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1970 | LD50, mol/kg |
| Fish Toxicity | 2.2234 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1978 | pIGC50, ug/L |
From admetSAR