NAV

Ditiocarb

Identification

Generic Name
Ditiocarb
DrugBank Accession Number
DB02520
Background

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.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 149.278
Monoisotopic: 149.033290737
Chemical Formula
C5H11NS2
Synonyms
  • diethyl dithiocarbamate
  • diethyl-dithiocarbamate
  • diethylcarbamodithioic acid
  • diethyldithiocarbamate
  • diethyldithiocarbamic acid
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
1,2-BenzodiazepineThe metabolism of 1,2-Benzodiazepine can be decreased when combined with Ditiocarb.
AbemaciclibThe metabolism of Abemaciclib can be decreased when combined with Ditiocarb.
AbirateroneThe metabolism of Abiraterone can be decreased when combined with Ditiocarb.
AcalabrutinibThe metabolism of Acalabrutinib can be decreased when combined with Ditiocarb.
AcenocoumarolThe metabolism of Acenocoumarol can be decreased when combined with Ditiocarb.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
thiocarbonyl compound (CHEBI:41796)
Affected organisms
Not Available

Chemical Identifiers

UNII
99Z2744345
CAS number
147-84-2
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

References

General References
Not Available
KEGG Compound
C19150
PubChem Compound
8987
PubChem Substance
46504708
ChemSpider
8639
BindingDB
50428474
RxNav
1427193
ChEMBL
CHEMBL961
ZINC
ZINC000003633221
PDBe Ligand
DCD
PDB Entries
1gqg / 4olc / 4pe1

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
Not AvailableCompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections2

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-MSsplash10-004i-9300000000-7d8635ec0cb00b35f92a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-ac0a89512449e8b4b194
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-9800000000-c8def8ca536b249314f0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-7900000000-f3554f51e762910c153c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9000000000-ea0118cf3d0def137b4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-0862a05d64393327b1e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-4b1fb19b34eaa2cda599
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-132.11061
predicted
DeepCCS 1.0 (2019)
[M+H]+134.15816
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.69879
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 2E1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Steroid hydroxylase activity
Specific Function
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic ...
Gene Name
CYP2E1
Uniprot ID
P05181
Uniprot Name
Cytochrome P450 2E1
Molecular Weight
56848.42 Da
References
  1. Guengerich FP, Kim DH, Iwasaki M: Role of human cytochrome P-450 IIE1 in the oxidation of many low molecular weight cancer suspects. Chem Res Toxicol. 1991 Mar-Apr;4(2):168-79. [Article]
  2. Ohashi Y, Yamada K, Takemoto I, Mizutani T, Saeki K: Inhibition of human cytochrome P450 2E1 by halogenated anilines, phenols, and thiophenols. Biol Pharm Bull. 2005 Jul;28(7):1221-3. doi: 10.1248/bpb.28.1221. [Article]
Details2. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Lu AH, Shu Y, Huang SL, Wang W, Ou-Yang DS, Zhou HH: In vitro proguanil activation to cycloguanil is mediated by CYP2C19 and CYP3A4 in adult Chinese liver microsomes. Acta Pharmacol Sin. 2000 Aug;21(8):747-52. [Article]
  2. Flockhart Table of Drug Interactions [Link]
Details3. Cytochrome P450 3A5
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Oxygen binding
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
Gene Name
CYP3A5
Uniprot ID
P20815
Uniprot Name
Cytochrome P450 3A5
Molecular Weight
57108.065 Da
References
  1. Flockhart Table of Drug Interactions [Link]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18