Identification
- Generic Name
- O,O-DIETHYL HYDROGEN THIOPHOSPHATE
- DrugBank Accession Number
- DB07674
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for O,O-DIETHYL HYDROGEN THIOPHOSPHATE (DB07674)
- Weight
- Average: 170.167
Monoisotopic: 170.01665142 - Chemical Formula
- C4H11O3PS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphotriesterase Not Available Agrobacterium 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- organic thiophosphate (CHEBI:28006)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- FND2ADQ374
- CAS number
- Not Available
- InChI Key
- PKUWKAXTAVNIJR-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)
- IUPAC Name
- diethoxy(hydroxy)-lambda5-phosphanethione
- SMILES
- CCOP(O)(=S)OCC
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001460
- KEGG Compound
- C06607
- PubChem Compound
- 655
- PubChem Substance
- 99444145
- ChemSpider
- 635
- ChEBI
- 28006
- ChEMBL
- CHEMBL1232328
- ZINC
- ZINC000001565280
- PDBe Ligand
- DPJ
- PDB Entries
- 2r1l / 2r1p / 3c86 / 4np7
Clinical Trials
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 6.06 mg/mL ALOGPS logP 1.22 ALOGPS logP 1.34 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 2.86 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.69 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 41.1 m3·mol-1 Chemaxon Polarizability 15.97 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9749 Blood Brain Barrier + 0.9167 Caco-2 permeable - 0.5683 P-glycoprotein substrate Non-substrate 0.8488 P-glycoprotein inhibitor I Non-inhibitor 0.795 P-glycoprotein inhibitor II Non-inhibitor 0.9732 Renal organic cation transporter Non-inhibitor 0.939 CYP450 2C9 substrate Non-substrate 0.8122 CYP450 2D6 substrate Non-substrate 0.8229 CYP450 3A4 substrate Non-substrate 0.6878 CYP450 1A2 substrate Non-inhibitor 0.8768 CYP450 2C9 inhibitor Non-inhibitor 0.8002 CYP450 2D6 inhibitor Non-inhibitor 0.9077 CYP450 2C19 inhibitor Non-inhibitor 0.7871 CYP450 3A4 inhibitor Non-inhibitor 0.8015 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.882 Ames test Non AMES toxic 0.7836 Carcinogenicity Carcinogens 0.7529 Biodegradation Not ready biodegradable 0.9597 Rat acute toxicity 2.4532 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8776 hERG inhibition (predictor II) Non-inhibitor 0.8919
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 132.1369563 predictedDarkChem Lite v0.1.0 [M-H]- 128.96356 predictedDeepCCS 1.0 (2019) [M+H]+ 131.04622 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.53822 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52