ALLYL THIOPROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL THIOPROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 41820-22-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5971 |
| IUPAC Name | 3-isothiocyanatoprop-1-ene |
| InChI | InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 |
| InChI Key | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
| Canonical SMILES | C=CCN=C=S |
| Molecular Formula | C4H5NS |
| Wikipedia | allyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 99.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 81.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A A A A C A D B A A Q A A A I A A A C k A C B C B A C A A A A A A A A I A 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 | 44.4 |
| Monoisotopic Mass | 99.014 |
| Exact Mass | 99.014 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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+ | 0.9580 |
| Human Intestinal Absorption | HIA+ | 0.7930 |
| Caco-2 Permeability | Caco2+ | 0.6337 |
| P-glycoprotein Substrate | Non-substrate | 0.8774 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8753 |
| Non-inhibitor | 0.9002 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6924 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5384 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8597 |
| CYP450 2D6 Substrate | Non-substrate | 0.7964 |
| CYP450 3A4 Substrate | Non-substrate | 0.7585 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5886 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8507 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7564 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8310 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9028 |
| Non-inhibitor | 0.9563 | |
| AMES Toxicity | AMES toxic | 0.8115 |
| Carcinogens | Carcinogens | 0.6673 |
| Fish Toxicity | High FHMT | 0.9034 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9817 |
| Honey Bee Toxicity | High HBT | 0.8259 |
| Biodegradation | Not ready biodegradable | 0.9974 |
| Acute Oral Toxicity | II | 0.7652 |
| Carcinogenicity (Three-class) | Warning | 0.5537 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1512 | LogS |
| Caco-2 Permeability | 1.4589 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9160 | LD50, mol/kg |
| Fish Toxicity | 1.3499 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9349 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Isothiocyanates |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isothiocyanates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
From ClassyFire