THIOGERANIOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | THIOGERANIOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 39067-80-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6365572 |
| IUPAC Name | (2E)-3,7-dimethylocta-2,6-diene-1-thiol |
| InChI | InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ |
| InChI Key | FACAUSJJVBMWLV-JXMROGBWSA-N |
| Canonical SMILES | CC(=CCCC(=CCS)C)C |
| Molecular Formula | C10H18S |
| Wikipedia | thiogeraniol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.314 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 150.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A Q A A A A A D A C E Q A C C A A A A A A S A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I 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 A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 170.113 |
| Exact Mass | 170.113 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| 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+ | 0.9564 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.6036 |
| P-glycoprotein Substrate | Non-substrate | 0.6160 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7224 |
| Non-inhibitor | 0.5205 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7939 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4614 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8118 |
| CYP450 2D6 Substrate | Non-substrate | 0.7827 |
| CYP450 3A4 Substrate | Non-substrate | 0.5359 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7320 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8657 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8446 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9247 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5838 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8119 |
| Non-inhibitor | 0.8113 | |
| AMES Toxicity | Non AMES toxic | 0.9066 |
| Carcinogens | Carcinogens | 0.5203 |
| Fish Toxicity | High FHMT | 0.9828 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9988 |
| Honey Bee Toxicity | High HBT | 0.8556 |
| Biodegradation | Not ready biodegradable | 0.5795 |
| Acute Oral Toxicity | III | 0.7632 |
| Carcinogenicity (Three-class) | Non-required | 0.5184 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9168 | LogS |
| Caco-2 Permeability | 1.3577 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8268 | LD50, mol/kg |
| Fish Toxicity | 0.1112 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2891 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire