3-(METHYLTHIO)PROPYLAMINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 4104-45-4 |
| JECFA number: | 2004 |
| FEMA number: | 4649 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/49 |
| Tox Monograph: | FAS 64-JECFA 73/119 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77743 |
| IUPAC Name | 3-methylsulfanylpropan-1-amine |
| InChI | InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3 |
| InChI Key | KKYSBGWCYXYOHA-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCN |
| Molecular Formula | C4H11NS |
| Wikipedia | 3-(methylthio)propylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 105.199 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 23.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H A Q Q A A A A C A D F Q A S C A A B A A A g A A A A A A A A A A A A A A B A A A I A A A A A A A A A g A A A A A A A A E 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 | 51.3 |
| Monoisotopic Mass | 105.061 |
| Exact Mass | 105.061 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9742 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.7536 |
| P-glycoprotein Substrate | Non-substrate | 0.5535 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8992 |
| Non-inhibitor | 0.9581 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6154 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9702 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8652 |
| CYP450 2D6 Substrate | Substrate | 0.5987 |
| CYP450 3A4 Substrate | Non-substrate | 0.7361 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8220 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9473 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8603 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9156 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9647 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9731 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7986 |
| Non-inhibitor | 0.7706 | |
| AMES Toxicity | Non AMES toxic | 0.8596 |
| Carcinogens | Non-carcinogens | 0.7037 |
| Fish Toxicity | Low FHMT | 0.7648 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9407 |
| Honey Bee Toxicity | High HBT | 0.5252 |
| Biodegradation | Not ready biodegradable | 0.5362 |
| Acute Oral Toxicity | II | 0.4914 |
| Carcinogenicity (Three-class) | Non-required | 0.7070 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2680 | LogS |
| Caco-2 Permeability | 1.3966 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2649 | LD50, mol/kg |
| Fish Toxicity | 2.3046 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6455 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire