Identification

Generic Name
DIMETHYL THIOPHOSPHATE
DrugBank Accession Number
DB04687
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 142.114
Monoisotopic: 141.985351292
Chemical Formula
C2H7O3PS
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphotriesteraseNot AvailableAgrobacterium tumefaciens
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
Toxicity

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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thiophosphate diesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly two R-groups are organyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic thiophosphoric acids and derivatives
Sub Class
Thiophosphoric acid esters
Direct Parent
Thiophosphate diesters
Alternative Parents
Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Thiophosphate diester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6KM8HRE9WB
CAS number
Not Available
InChI Key
WWJJVKAEQGGYHJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
IUPAC Name
dimethoxy(sulfanylidene)phosphinous acid
SMILES
COP(O)(=S)OC

References

General References
Not Available
Human Metabolome Database
HMDB0061735
PubChem Compound
168140
PubChem Substance
46507923
ChemSpider
147078
ZINC
ZINC000016039348
PDBe Ligand
DZZ
PDB Entries
2d2g

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility9.93 mg/mLALOGPS
logP0.32ALOGPS
logP0.63ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.61 m3·mol-1ChemAxon
Polarizability11.84 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9101
Blood Brain Barrier+0.9539
Caco-2 permeable-0.5925
P-glycoprotein substrateNon-substrate0.8902
P-glycoprotein inhibitor INon-inhibitor0.8909
P-glycoprotein inhibitor IINon-inhibitor0.9924
Renal organic cation transporterNon-inhibitor0.9571
CYP450 2C9 substrateNon-substrate0.7452
CYP450 2D6 substrateNon-substrate0.853
CYP450 3A4 substrateNon-substrate0.671
CYP450 1A2 substrateNon-inhibitor0.8572
CYP450 2C9 inhibitorNon-inhibitor0.82
CYP450 2D6 inhibitorNon-inhibitor0.9241
CYP450 2C19 inhibitorNon-inhibitor0.7534
CYP450 3A4 inhibitorNon-inhibitor0.8555
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9247
Ames testNon AMES toxic0.9122
CarcinogenicityCarcinogens 0.7497
BiodegradationNot ready biodegradable0.9618
Rat acute toxicity2.1895 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9303
hERG inhibition (predictor II)Non-inhibitor0.9298
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 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

Targets

Drugtargets2
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Agrobacterium tumefaciens
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
opdA
Uniprot ID
Q93LD7
Uniprot Name
Phosphotriesterase
Molecular Weight
41362.905 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52