DIBUTYL XANTHOGEN DISULFIDE
General Information
| Mainterm | DIBUTYL XANTHOGEN DISULFIDE |
| CAS Reg.No.(or other ID) | 105-77-1 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66926 |
| IUPAC Name | O-butyl (butoxycarbothioyldisulfanyl)methanethioate |
| InChI | InChI=1S/C10H18O2S4/c1-3-5-7-11-9(13)15-16-10(14)12-8-6-4-2/h3-8H2,1-2H3 |
| InChI Key | QCAZHHXMIVSLMW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=S)SSC(=S)OCCCC |
| Molecular Formula | C10H18O2S4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 298.492 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 11 |
| Complexity | 187.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A B w 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 A A A A C A C g g A I C A A A A B 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 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 A = = |
| Topological Polar Surface Area | 133.0 |
| Monoisotopic Mass | 298.019 |
| Exact Mass | 298.019 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9838 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5825 |
| P-glycoprotein Substrate | Non-substrate | 0.7626 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7853 |
| Non-inhibitor | 0.9813 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8850 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4407 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8507 |
| CYP450 2D6 Substrate | Non-substrate | 0.8344 |
| CYP450 3A4 Substrate | Non-substrate | 0.6657 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6531 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7181 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6824 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7376 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6164 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7337 |
| Non-inhibitor | 0.9077 | |
| AMES Toxicity | Non AMES toxic | 0.7609 |
| Carcinogens | Carcinogens | 0.6688 |
| Fish Toxicity | High FHMT | 0.8113 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5721 |
| Honey Bee Toxicity | High HBT | 0.9005 |
| Biodegradation | Not ready biodegradable | 0.6030 |
| Acute Oral Toxicity | III | 0.5458 |
| Carcinogenicity (Three-class) | Non-required | 0.6241 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9011 | LogS |
| Caco-2 Permeability | 1.5098 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6681 | LD50, mol/kg |
| Fish Toxicity | 1.7035 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5058 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic disulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic disulfide - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
From ClassyFire