5-HEXENYL ISOTHIOCYANATE
General Information
| Mainterm | 5-HEXENYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 49776-81-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 184852 |
| IUPAC Name | 6-isothiocyanatohex-1-ene |
| InChI | InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2 |
| InChI Key | WRFHVMFZOJHYGN-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCCCN=C=S |
| Molecular Formula | C7H11NS |
| Wikipedia | 5-hexenyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 141.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 114.0 |
| 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 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 A A A A A g A A A I A A A A A A g A A A I A g Q A A A A A A g 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 = = |
| Topological Polar Surface Area | 44.4 |
| Monoisotopic Mass | 141.061 |
| Exact Mass | 141.061 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9536 |
| Human Intestinal Absorption | HIA+ | 0.7474 |
| Caco-2 Permeability | Caco2+ | 0.6369 |
| P-glycoprotein Substrate | Non-substrate | 0.7988 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7907 |
| Non-inhibitor | 0.8611 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5000 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4815 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.6924 |
| CYP450 3A4 Substrate | Non-substrate | 0.7245 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6183 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8501 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8676 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7110 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8519 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5098 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7274 |
| Non-inhibitor | 0.9272 | |
| AMES Toxicity | AMES toxic | 0.7995 |
| Carcinogens | Carcinogens | 0.5115 |
| Fish Toxicity | High FHMT | 0.8978 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9568 |
| Honey Bee Toxicity | High HBT | 0.7483 |
| Biodegradation | Not ready biodegradable | 0.9968 |
| Acute Oral Toxicity | II | 0.5134 |
| Carcinogenicity (Three-class) | Non-required | 0.4667 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4812 | LogS |
| Caco-2 Permeability | 1.4195 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7617 | LD50, mol/kg |
| Fish Toxicity | 1.7983 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6596 | 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