4-(METHYLTHIO)-4-METHYL-2-PENTANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-(METHYLTHIO)-4-METHYL-2-PENTANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 23550-40-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4682590 |
| IUPAC Name | 4-methyl-4-methylsulfanylpentan-2-one |
| InChI | InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 |
| InChI Key | DHANVOSHQILVNQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CC(C)(C)SC |
| Molecular Formula | C7H14OS |
| Wikipedia | 4-methyl-4-(methylthio)-2-pentanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 108.0 |
| 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 C 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 A A A A A A A A M 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 | 42.4 |
| Monoisotopic Mass | 146.077 |
| Exact Mass | 146.077 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.6796 |
| P-glycoprotein Substrate | Non-substrate | 0.7123 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8504 |
| Non-inhibitor | 0.9147 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9148 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6127 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7716 |
| CYP450 2D6 Substrate | Non-substrate | 0.8503 |
| CYP450 3A4 Substrate | Non-substrate | 0.5552 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7060 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8627 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9172 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8754 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9602 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8964 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9873 |
| Non-inhibitor | 0.9102 | |
| AMES Toxicity | Non AMES toxic | 0.9692 |
| Carcinogens | Carcinogens | 0.6183 |
| Fish Toxicity | High FHMT | 0.7576 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8312 |
| Honey Bee Toxicity | High HBT | 0.8788 |
| Biodegradation | Not ready biodegradable | 0.8429 |
| Acute Oral Toxicity | III | 0.6933 |
| Carcinogenicity (Three-class) | Non-required | 0.6766 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6430 | LogS |
| Caco-2 Permeability | 1.5878 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1389 | LD50, mol/kg |
| Fish Toxicity | 2.1319 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4823 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
From ClassyFire