(S1)-METHOXY-3-HEPTANETHIOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (S1)-METHOXY-3-HEPTANETHIOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 400052-49-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12009861 |
| IUPAC Name | (3S)-1-methoxyheptane-3-thiol |
| InChI | InChI=1S/C8H18OS/c1-3-4-5-8(10)6-7-9-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1 |
| InChI Key | HRYCNFLXCKVTER-QMMMGPOBSA-N |
| Canonical SMILES | CCCCC(CCOC)S |
| Molecular Formula | C8H18OS |
| Wikipedia | (3S)-1-methoxy-3-heptanethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.291 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 66.3 |
| 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 C A C k w A K C A A A A B 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 I A A A A A A A A E A A A A A A G A w C 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 | 10.2 |
| Monoisotopic Mass | 162.108 |
| Exact Mass | 162.108 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9868 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6878 |
| P-glycoprotein Substrate | Non-substrate | 0.5366 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8236 |
| Non-inhibitor | 0.9075 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8562 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5206 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8184 |
| CYP450 2D6 Substrate | Non-substrate | 0.7924 |
| CYP450 3A4 Substrate | Non-substrate | 0.6162 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6511 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9244 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8195 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9532 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8565 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8935 |
| Non-inhibitor | 0.7437 | |
| AMES Toxicity | Non AMES toxic | 0.8901 |
| Carcinogens | Non-carcinogens | 0.6389 |
| Fish Toxicity | High FHMT | 0.9386 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7018 |
| Honey Bee Toxicity | High HBT | 0.8149 |
| Biodegradation | Ready biodegradable | 0.5410 |
| Acute Oral Toxicity | III | 0.6186 |
| Carcinogenicity (Three-class) | Non-required | 0.6994 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5619 | LogS |
| Caco-2 Permeability | 1.5929 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0581 | LD50, mol/kg |
| Fish Toxicity | 1.6178 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1492 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire