PRENYLTHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-METHYL-2-BUTENTHIOL-1, 3-METHYL-2-BUTENYL MERCAPTAN, PRENYL MERCAPTAN |
| Chemical Names: | 3-METHYL-2-BUTENE-1-THIOL |
| CAS number: | 5287-45-6 |
| JECFA number: | 522 |
| FEMA number: | 3896 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/118 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 146586 |
| IUPAC Name | 3-methylbut-2-ene-1-thiol |
| InChI | InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 |
| InChI Key | GYDPOKGOQFTYGW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCS)C |
| Molecular Formula | C5H10S |
| Wikipedia | prenylthiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.195 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 51.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A C A A A A A A A A A A A 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 A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 102.05 |
| Exact Mass | 102.05 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9429 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6700 |
| P-glycoprotein Substrate | Non-substrate | 0.7164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8188 |
| Non-inhibitor | 0.9561 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8525 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5855 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8283 |
| CYP450 2D6 Substrate | Non-substrate | 0.8296 |
| CYP450 3A4 Substrate | Non-substrate | 0.6465 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7120 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8365 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8869 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8267 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9563 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6027 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9404 |
| Non-inhibitor | 0.9389 | |
| AMES Toxicity | Non AMES toxic | 0.8799 |
| Carcinogens | Carcinogens | 0.6783 |
| Fish Toxicity | High FHMT | 0.9145 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7865 |
| Honey Bee Toxicity | High HBT | 0.8975 |
| Biodegradation | Not ready biodegradable | 0.6837 |
| Acute Oral Toxicity | III | 0.6761 |
| Carcinogenicity (Three-class) | Non-required | 0.4980 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1239 | LogS |
| Caco-2 Permeability | 1.5691 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9176 | LD50, mol/kg |
| Fish Toxicity | 1.0048 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0894 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire