(+/-)-4-MERCAPTO-4-METHYL-2-PENTANOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 31539-84-1 |
| JECFA number: | 1669 |
| FEMA number: | 4158 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6429308 |
| IUPAC Name | 4-methyl-4-sulfanylpentan-2-ol |
| InChI | InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 |
| InChI Key | FDBQLLMYSACLPB-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(C)(C)S)O |
| Molecular Formula | C6H14OS |
| Wikipedia | (+/-)-4-mercapto-4-methyl-2-pentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.237 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 70.9 |
| 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 B S g w A I 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 I A A A A A Q A A E A A A A A A A A A A A M 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 | 134.077 |
| Exact Mass | 134.077 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9428 |
| Human Intestinal Absorption | HIA+ | 0.9725 |
| Caco-2 Permeability | Caco2+ | 0.5540 |
| P-glycoprotein Substrate | Non-substrate | 0.6694 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8969 |
| Non-inhibitor | 0.9096 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9640 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4641 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7522 |
| CYP450 2D6 Substrate | Non-substrate | 0.8327 |
| CYP450 3A4 Substrate | Non-substrate | 0.5939 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7371 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7972 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9210 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7538 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8958 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9867 |
| Non-inhibitor | 0.8525 | |
| AMES Toxicity | Non AMES toxic | 0.8778 |
| Carcinogens | Carcinogens | 0.6268 |
| Fish Toxicity | Low FHMT | 0.5057 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9806 |
| Honey Bee Toxicity | High HBT | 0.8536 |
| Biodegradation | Not ready biodegradable | 0.9447 |
| Acute Oral Toxicity | III | 0.8601 |
| Carcinogenicity (Three-class) | Non-required | 0.6731 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8311 | LogS |
| Caco-2 Permeability | 0.8967 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9352 | LD50, mol/kg |
| Fish Toxicity | 3.3035 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4064 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire