erythro- and threo-3-MERCAPTO-2-METHYLBUTAN-1-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | MERCAPTO-2-METHYLBUTAN-1-OL |
| CAS number: | 227456-33-9 |
| JECFA number: | 1289 |
| FEMA number: | 3993 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/150 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6430892 |
| IUPAC Name | 2-methyl-3-sulfanylbutan-1-ol |
| InChI | InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3 |
| InChI Key | RFMHFOPFUZZBAD-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)C(C)S |
| Molecular Formula | C5H12OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.21 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 47.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 D Q C k w A K C A A A A A g 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 E A A A A A A A Q A A E A A A A A A A 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 | 21.2 |
| Monoisotopic Mass | 120.061 |
| Exact Mass | 120.061 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9496 |
| Human Intestinal Absorption | HIA+ | 0.9888 |
| Caco-2 Permeability | Caco2+ | 0.5773 |
| P-glycoprotein Substrate | Non-substrate | 0.7501 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9771 |
| Non-inhibitor | 0.9509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9242 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7068 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7496 |
| CYP450 2D6 Substrate | Non-substrate | 0.8442 |
| CYP450 3A4 Substrate | Non-substrate | 0.7621 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8411 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8661 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9384 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8688 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9110 | |
| AMES Toxicity | Non AMES toxic | 0.8489 |
| Carcinogens | Carcinogens | 0.5294 |
| Fish Toxicity | High FHMT | 0.6902 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9775 |
| Honey Bee Toxicity | High HBT | 0.8150 |
| Biodegradation | Ready biodegradable | 0.5983 |
| Acute Oral Toxicity | III | 0.6603 |
| Carcinogenicity (Three-class) | Non-required | 0.7455 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4922 | LogS |
| Caco-2 Permeability | 1.1389 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9985 | LD50, mol/kg |
| Fish Toxicity | 2.9807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2347 | 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 - 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 alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire