1-(3-(METHYLTHIO)-BUTYRYL)-2,6,6-TRIMETHYLCYCLOHEXENE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 68697-67-6 |
| JECFA number: | 1942 |
| FEMA number: | 4569 |
| 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 | 20332432 |
| IUPAC Name | 3-methylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one |
| InChI | InChI=1S/C14H24OS/c1-10-7-6-8-14(3,4)13(10)12(15)9-11(2)16-5/h11H,6-9H2,1-5H3 |
| InChI Key | NCSINGBYRFXOMK-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC |
| Molecular Formula | C14H24OS |
| Wikipedia | 1-(3-(methylthio)-butyryl)-2,6,6-trimethylcyclohexene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.405 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 302.0 |
| 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 g 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 g S E w A C C A A A A A A i I A o B Q A A A A A A A g A B A A C A E A A E g A A B I g A A A A A A A A g A A I A Q M I i M C P 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 | 240.155 |
| Exact Mass | 240.155 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9660 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.7266 |
| P-glycoprotein Substrate | Non-substrate | 0.5922 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5843 |
| Inhibitor | 0.5459 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7739 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4313 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8159 |
| CYP450 2D6 Substrate | Non-substrate | 0.8354 |
| CYP450 3A4 Substrate | Substrate | 0.6283 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8302 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8290 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9615 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6179 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8840 |
| Non-inhibitor | 0.8546 | |
| AMES Toxicity | Non AMES toxic | 0.8697 |
| Carcinogens | Non-carcinogens | 0.7509 |
| Fish Toxicity | High FHMT | 0.9297 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9727 |
| Honey Bee Toxicity | High HBT | 0.8669 |
| Biodegradation | Not ready biodegradable | 0.6481 |
| Acute Oral Toxicity | III | 0.6731 |
| Carcinogenicity (Three-class) | Non-required | 0.6027 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0788 | LogS |
| Caco-2 Permeability | 1.8996 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0010 | LD50, mol/kg |
| Fish Toxicity | 0.7490 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5919 | pIGC50, ug/L |
From admetSAR