5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL
Relevant Data
Food Additives Approved by WHO:
General Information
Mainterm | 5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL |
Doc Type | EAF |
CAS Reg.No.(or other ID) | 85407-25-6 |
Regnum |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 21999737 |
IUPAC Name | (E)-5-methyl-2-(methylsulfanylmethyl)hex-2-enal |
InChI | InChI=1S/C9H16OS/c1-8(2)4-5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+ |
InChI Key | FHZUYUPNOHOVIC-WEVVVXLNSA-N |
Canonical SMILES | CC(C)CC=C(CSC)C=O |
Molecular Formula | C9H16OS |
Wikipedia | 5-methyl-2-(methylthiomethyl)-2-hexenal |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 172.286 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 5 |
Complexity | 139.0 |
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 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 Q C k w A K C A A A A A A i I A i h S g A A A A A A g A B A A C A E A A E g A A A A g A Q A A A A A A g A A I A Y I A A A A I 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 | 172.092 |
Exact Mass | 172.092 |
XLogP3 | None |
XLogP3-AA | 2.2 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 11 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 1 |
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+ | 0.9532 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.6589 |
P-glycoprotein Substrate | Non-substrate | 0.5816 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7310 |
Non-inhibitor | 0.8589 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8866 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5244 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8461 |
CYP450 2D6 Substrate | Non-substrate | 0.8531 |
CYP450 3A4 Substrate | Non-substrate | 0.5634 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7579 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8775 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9274 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8811 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9685 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8142 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8701 |
Non-inhibitor | 0.9141 | |
AMES Toxicity | Non AMES toxic | 0.7982 |
Carcinogens | Carcinogens | 0.6530 |
Fish Toxicity | High FHMT | 0.9018 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9314 |
Honey Bee Toxicity | High HBT | 0.8742 |
Biodegradation | Not ready biodegradable | 0.7738 |
Acute Oral Toxicity | III | 0.6831 |
Carcinogenicity (Three-class) | Non-required | 0.5515 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.2563 | LogS |
Caco-2 Permeability | 1.6600 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.7975 | LD50, mol/kg |
Fish Toxicity | 0.8091 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.0901 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Carbonyl compounds |
Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes |
Direct Parent | Enals |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Enal - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aldehyde - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire