3-(METHYLTHIO)-1-HEXANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-(METHYLTHIO)-1-HEXANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 51755-66-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65413 |
| IUPAC Name | 3-methylsulfanylhexan-1-ol |
| InChI | InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 |
| InChI Key | JSASXSHMJYRPCM-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCO)SC |
| Molecular Formula | C7H16OS |
| Wikipedia | 3-(methylthio)-1-hexanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.264 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 56.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 C A A A C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A I g A A A A Q A A E A A A A A A G A Q 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 = = |
| Topological Polar Surface Area | 45.5 |
| Monoisotopic Mass | 148.092 |
| Exact Mass | 148.092 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| 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+ | 0.9769 |
| Human Intestinal Absorption | HIA+ | 0.9888 |
| Caco-2 Permeability | Caco2+ | 0.7076 |
| P-glycoprotein Substrate | Non-substrate | 0.6619 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9442 |
| Non-inhibitor | 0.9177 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8820 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6944 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7622 |
| CYP450 2D6 Substrate | Non-substrate | 0.8257 |
| CYP450 3A4 Substrate | Non-substrate | 0.6531 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7032 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9200 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9044 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8775 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9308 |
| Non-inhibitor | 0.7049 | |
| AMES Toxicity | Non AMES toxic | 0.9750 |
| Carcinogens | Non-carcinogens | 0.5752 |
| Fish Toxicity | High FHMT | 0.8518 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7015 |
| Honey Bee Toxicity | High HBT | 0.7767 |
| Biodegradation | Ready biodegradable | 0.6668 |
| Acute Oral Toxicity | III | 0.7359 |
| Carcinogenicity (Three-class) | Non-required | 0.7793 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3722 | LogS |
| Caco-2 Permeability | 1.4025 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9206 | LD50, mol/kg |
| Fish Toxicity | 1.8228 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5253 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire