NAV

Propyl Trihydrogen Diphosphate

Identification

Generic Name
Propyl Trihydrogen Diphosphate
DrugBank Accession Number
DB01679
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 220.0548
Monoisotopic: 219.990175698
Chemical Formula
C3H10O7P2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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.
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 organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organic oxoanionic compounds
Sub Class
Organic pyrophosphates
Direct Parent
Organic pyrophosphates
Alternative Parents
Monoalkyl phosphates / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic phosphoric acid derivative / Organic pyrophosphate / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JCWMAIAFQQTSAX-UHFFFAOYSA-N
InChI
InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)
IUPAC Name
{[hydroxy(propoxy)phosphoryl]oxy}phosphonic acid
SMILES
CCCO[P@](O)(=O)OP(O)(O)=O

References

General References
Not Available
PubChem Compound
448670
PubChem Substance
46504650
ChemSpider
395398
PDBe Ligand
P23
PDB Entries
1t9a / 1t9c / 5xtl

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 Solubility11.9 mg/mLALOGPS
logP-0.07ALOGPS
logP-0.18Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.78Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area113.29 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity39.28 m3·mol-1Chemaxon
Polarizability16.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7563
Blood Brain Barrier+0.9252
Caco-2 permeable-0.6503
P-glycoprotein substrateNon-substrate0.6561
P-glycoprotein inhibitor INon-inhibitor0.892
P-glycoprotein inhibitor IINon-inhibitor0.974
Renal organic cation transporterNon-inhibitor0.9381
CYP450 2C9 substrateNon-substrate0.7678
CYP450 2D6 substrateNon-substrate0.8373
CYP450 3A4 substrateNon-substrate0.6189
CYP450 1A2 substrateNon-inhibitor0.8693
CYP450 2C9 inhibitorNon-inhibitor0.8639
CYP450 2D6 inhibitorNon-inhibitor0.8953
CYP450 2C19 inhibitorNon-inhibitor0.8402
CYP450 3A4 inhibitorNon-inhibitor0.9409
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9457
Ames testNon AMES toxic0.8064
CarcinogenicityNon-carcinogens0.6096
BiodegradationReady biodegradable0.6176
Rat acute toxicity2.0514 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8494
hERG inhibition (predictor II)Non-inhibitor0.899
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-MSsplash10-002b-9700000000-1c552ed88799e5076f00
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1930000000-db9ce19c569a3ffadc39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-18c2aa651c7a4d17ecb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-722c3b5a9d82b2fb4b50
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9700000000-49421a800e1fcf289a10
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-26b01a6c38148d785c02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9800000000-4118710e478a5b18c5ce
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.764
predicted
DeepCCS 1.0 (2019)
[M+H]+133.5937
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.3763
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51