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Identification
NameO,O-DIETHYL HYDROGEN THIOPHOSPHATE
Accession NumberDB07674
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 170.167
Monoisotopic: 170.01665142
Chemical FormulaC4H11O3PS
InChI KeyInChIKey=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(sulfanylidene)phosphinous acid
SMILES
CCOP(O)(=S)OCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphonic Acids and Derivatives
SubclassNot Available
Direct parentOrganic Phosphonic Acids and Derivatives
Alternative parentsPolyamines
Substituentspolyamine
Classification descriptionThis compound belongs to the organic phosphonic acids and derivatives. These are organic compounds containing phosphonic acid or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8002
CYP450 2D6 substrate Non-inhibitor 0.9077
CYP450 2C19 substrate Non-inhibitor 0.7871
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.06e+00 g/lALOGPS
logP1.22ALOGPS
logP1.34ChemAxon
logS-1.4ALOGPS
pKa (strongest acidic)2.86ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area38.69ChemAxon
rotatable bond count4ChemAxon
refractivity41.1ChemAxon
polarizability15.88ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound655
PubChem Substance99444145
ChemSpider635
HETDPJ
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Phosphotriesterase

Kind: protein

Organism: Agrobacterium tumefaciens

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphotriesterase Q93LD7 Details

References:

  1. 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. Pubmed

Comments
Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07