Identification

Generic Name
Thiopyrophosphate
DrugBank Accession Number
DB02423
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 193.033
Monoisotopic: 192.912556542
Chemical Formula
H3O6P2S
Synonyms
  • Trihydrogen thiodiphosphate

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
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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.
DrugInteraction
Aluminum hydroxideAluminum hydroxide can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium acetateCalcium acetate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium carbonateCalcium carbonate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium chlorideCalcium chloride can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium citrateCalcium citrate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium glucoheptonateCalcium glucoheptonate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium gluconateCalcium gluconate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium lactateCalcium lactate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium PhosphateCalcium Phosphate can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Calcium polycarbophilCalcium polycarbophil can cause a decrease in the absorption of Thiopyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.
Interactions
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Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
Kingdom
Inorganic compounds
Super Class
Homogeneous non-metal compounds
Class
Non-metal oxoanionic compounds
Sub Class
Non-metal phosphates
Direct Parent
Non-metal phosphates
Alternative Parents
Inorganic oxides
Substituents
Inorganic oxide / Non-metal phosphate
Molecular Framework
Not Available
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
68488-87-9
InChI Key
HWTUHTNZLQJJEV-UHFFFAOYSA-M
InChI
InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
IUPAC Name
O-phosphono hydrogen phosphorothioate
SMILES
OP(O)(=O)OP(O)([O-])=S

References

General References
Not Available
PubChem Compound
5289158
PubChem Substance
46505749
ChemSpider
4451175
PDBe Ligand
PIS
PDB Entries
1tuu / 4e0u / 4ee7 / 4ld7 / 5hc8 / 6pmt / 7oc4

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
logP-0.55ChemAxon
pKa (Strongest Acidic)1.81ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area110.05 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.39 m3·mol-1ChemAxon
Polarizability12.05 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9909
Blood Brain Barrier+0.9278
Caco-2 permeable-0.7609
P-glycoprotein substrateNon-substrate0.8317
P-glycoprotein inhibitor INon-inhibitor0.9482
P-glycoprotein inhibitor IINon-inhibitor0.9854
Renal organic cation transporterNon-inhibitor0.9607
CYP450 2C9 substrateNon-substrate0.7505
CYP450 2D6 substrateNon-substrate0.8333
CYP450 3A4 substrateNon-substrate0.7397
CYP450 1A2 substrateNon-inhibitor0.8625
CYP450 2C9 inhibitorNon-inhibitor0.8199
CYP450 2D6 inhibitorNon-inhibitor0.9067
CYP450 2C19 inhibitorNon-inhibitor0.844
CYP450 3A4 inhibitorNon-inhibitor0.9165
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9546
Ames testNon AMES toxic0.8388
CarcinogenicityCarcinogens 0.5514
BiodegradationReady biodegradable0.7042
Rat acute toxicity3.1414 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9338
hERG inhibition (predictor II)Non-inhibitor0.9344
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

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16