Ditiocarb

Identification

Name
Ditiocarb
Accession Number
DB02520  (EXPT01132)
Type
Small Molecule
Groups
Experimental
Description

A chelating agent that has been used to mobilize toxic metals from the tissues of man and experimental animals. It is the main metabolite of DISULFIRAM.

Structure
Thumb
Synonyms
  • diethyl dithiocarbamate
  • diethylcarbamodithioic acid
  • diethyldithiocarbamate
  • diethyldithiocarbamic acid
Categories
UNII
99Z2744345
CAS number
147-84-2
Weight
Average: 149.278
Monoisotopic: 149.033290737
Chemical Formula
C5H11NS2
InChI Key
LMBWSYZSUOEYSN-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
IUPAC Name
diethyl[sulfanyl(carbonothioyl)]amine
SMILES
CCN(CC)C(S)=S

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
Technetium Tc-99m oxidronateDitiocarb can cause a decrease in the absorption of Technetium Tc-99m oxidronate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C19150
PubChem Compound
8987
PubChem Substance
46504708
ChemSpider
8639
BindingDB
50428474
ChEMBL
CHEMBL961
HET
DCD
PDB Entries
1gqg / 4olc / 4pe1

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.186 mg/mLALOGPS
logP3.1ALOGPS
logP2.01ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.02 m3·mol-1ChemAxon
Polarizability16.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9934
Blood Brain Barrier+0.9714
Caco-2 permeable+0.6154
P-glycoprotein substrateNon-substrate0.7546
P-glycoprotein inhibitor INon-inhibitor0.896
P-glycoprotein inhibitor IINon-inhibitor0.983
Renal organic cation transporterNon-inhibitor0.8028
CYP450 2C9 substrateNon-substrate0.8512
CYP450 2D6 substrateNon-substrate0.8255
CYP450 3A4 substrateNon-substrate0.7506
CYP450 1A2 substrateInhibitor0.635
CYP450 2C9 inhibitorInhibitor0.6621
CYP450 2D6 inhibitorNon-inhibitor0.9156
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.8702
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6776
Ames testNon AMES toxic0.9209
CarcinogenicityCarcinogens 0.5093
BiodegradationNot ready biodegradable0.9632
Rat acute toxicity2.2053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9039
hERG inhibition (predictor II)Non-inhibitor0.8783
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as organosulfur compounds. These are organic compounds containing a carbon-sulfur bond.
Kingdom
Organic compounds
Super Class
Organosulfur compounds
Class
Not Available
Sub Class
Not Available
Direct Parent
Organosulfur compounds
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
thiocarbonyl compound (CHEBI:41796)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:20