Ditiocarb

Identification

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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
  • 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
(R)-warfarinThe serum concentration of (R)-warfarin can be increased when it is combined with Ditiocarb.
(S)-WarfarinThe serum concentration of (S)-Warfarin can be increased when it is combined with Ditiocarb.
3,5-diiodothyropropionic acidThe metabolism of 3,5-diiodothyropropionic acid can be decreased when combined with Ditiocarb.
4-hydroxycoumarinThe metabolism of 4-hydroxycoumarin can be decreased when combined with Ditiocarb.
5-androstenedioneThe metabolism of 5-androstenedione can be decreased when combined with Ditiocarb.
6-O-benzylguanineThe metabolism of 6-O-benzylguanine can be decreased when combined with Ditiocarb.
7-ethyl-10-hydroxycamptothecinThe metabolism of 7-ethyl-10-hydroxycamptothecin can be decreased when combined with Ditiocarb.
9-aminocamptothecinThe metabolism of 9-aminocamptothecin 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.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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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)

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
  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. [PubMed:1664256]
  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. [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
  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. [PubMed:11501186]
  2. Drug Interactions Flockhart Table [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
  1. Flockhart Table - Indiana University [Link]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:05