Ditiocarb
Identification
- Name
- Ditiocarb
- Accession Number
- DB02520
- 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.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ditiocarb (DB02520)
- Weight
- Average: 149.278
Monoisotopic: 149.033290737 - Chemical Formula
- C5H11NS2
- Synonyms
- diethyl dithiocarbamate
- diethyl-dithiocarbamate
- diethylcarbamodithioic acid
- diethyldithiocarbamate
- diethyldithiocarbamic acid
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbemaciclib The metabolism of Abemaciclib can be decreased when combined with Ditiocarb. Acalabrutinib The metabolism of Acalabrutinib can be decreased when combined with Ditiocarb. Acenocoumarol The serum concentration of Acenocoumarol can be increased when it is combined with Ditiocarb. Acetaminophen Ditiocarb may increase the hepatotoxic activities of Acetaminophen. Albendazole The metabolism of Albendazole can be decreased when combined with Ditiocarb. Alectinib The metabolism of Alectinib can be decreased when combined with Ditiocarb. Alfentanil The metabolism of Alfentanil can be decreased when combined with Ditiocarb. Alfuzosin The metabolism of Alfuzosin can be decreased when combined with Ditiocarb. Almotriptan The metabolism of Almotriptan can be decreased when combined with Ditiocarb. Alpelisib The metabolism of Alpelisib can be decreased when combined with Ditiocarb. 
Improve patient outcomesBuild effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Acids, Acyclic
- Adjuvants, Immunologic
- Anti-Infective Agents
- Carbamates
- Chelating Agents
- Compounds used in a research, industrial, or household setting
- Cytochrome P-450 CYP2E1 Inhibitors
- Cytochrome P-450 CYP2E1 Inhibitors (strength unknown)
- Cytochrome P-450 CYP3A Inhibitors
- Cytochrome P-450 CYP3A4 Inhibitors
- Cytochrome P-450 CYP3A4 Inhibitors (strong)
- Cytochrome P-450 CYP3A5 Inhibitors
- Cytochrome P-450 CYP3A5 Inhibitors (strength unknown)
- Cytochrome P-450 Enzyme Inhibitors
- Immunologic Factors
- Sequestering Agents
- Sulfur Compounds
- Thiocarbamates
- 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)
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
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count Not Available Completed Treatment Human Immunodeficiency Virus (HIV) Infections 2
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
Property Value Source Water Solubility 0.186 mg/mL ALOGPS logP 3.1 ALOGPS logP 2.01 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 2 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 0 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 3.24 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 45.02 m3·mol-1 ChemAxon Polarizability 16.14 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9934 Blood Brain Barrier + 0.9714 Caco-2 permeable + 0.6154 P-glycoprotein substrate Non-substrate 0.7546 P-glycoprotein inhibitor I Non-inhibitor 0.896 P-glycoprotein inhibitor II Non-inhibitor 0.983 Renal organic cation transporter Non-inhibitor 0.8028 CYP450 2C9 substrate Non-substrate 0.8512 CYP450 2D6 substrate Non-substrate 0.8255 CYP450 3A4 substrate Non-substrate 0.7506 CYP450 1A2 substrate Inhibitor 0.635 CYP450 2C9 inhibitor Inhibitor 0.6621 CYP450 2D6 inhibitor Non-inhibitor 0.9156 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.8702 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6776 Ames test Non AMES toxic 0.9209 Carcinogenicity Carcinogens 0.5093 Biodegradation Not ready biodegradable 0.9632 Rat acute toxicity 2.2053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9039 hERG inhibition (predictor II) Non-inhibitor 0.8783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Enzymes
- 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
- 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. [PubMed:1664256]
- 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. [PubMed:15997102]
- 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
- 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. [PubMed:11501186]
- Flockhart Table of Drug Interactions [Link]
- 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
- Flockhart Table of Drug Interactions [Link]
Drug created on June 13, 2005 13:24 / Updated on July 02, 2020 13:18