NAV

Glycerol 2-phosphate

Identification

Generic Name
Glycerol 2-phosphate
DrugBank Accession Number
DB01779
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 172.0737
Monoisotopic: 172.013674532
Chemical Formula
C3H9O6P
Synonyms
  • 1,2,3-Propanetriol, 2-(dihydrogen phosphate)
  • 1,3-Hydroxy-2-propyl dihydrogen phosphate
  • 2-glycerophosphate
  • beta-Glycerophosphoric acid
  • β-glycerophosphate
  • β-glycerophosphoric acid
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTriosephosphate isomeraseNot AvailablePlasmodium falciparum
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as glycerophosphates. These are compounds containing a glycerol linked to a phosphate group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphates
Direct Parent
Glycerophosphates
Alternative Parents
Monoalkyl phosphates / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organooxygen compound / Phosphoric acid ester
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glycerol monophosphate (CHEBI:17270)
Affected organisms
Not Available

Chemical Identifiers

UNII
WWH06G87W6
CAS number
17181-54-3
InChI Key
DHCLVCXQIBBOPH-UHFFFAOYSA-N
InChI
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
IUPAC Name
[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid
SMILES
OCC(CO)OP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0002520
KEGG Compound
C02979
PubChem Compound
2526
PubChem Substance
46506831
ChemSpider
2431
ChEBI
17270
ChEMBL
CHEMBL1232903
ZINC
ZINC000003830897
PDBe Ligand
G2H
Wikipedia
Glycerol_2-phosphate
PDB Entries
1woa / 3uwz

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 Solubility30.7 mg/mLALOGPS
logP-1.8ALOGPS
logP-2Chemaxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.13Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity31.39 m3·mol-1Chemaxon
Polarizability13.29 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.872
Blood Brain Barrier+0.8821
Caco-2 permeable-0.731
P-glycoprotein substrateNon-substrate0.7603
P-glycoprotein inhibitor INon-inhibitor0.8586
P-glycoprotein inhibitor IINon-inhibitor0.9109
Renal organic cation transporterNon-inhibitor0.905
CYP450 2C9 substrateNon-substrate0.8203
CYP450 2D6 substrateNon-substrate0.8409
CYP450 3A4 substrateNon-substrate0.6486
CYP450 1A2 substrateNon-inhibitor0.9102
CYP450 2C9 inhibitorNon-inhibitor0.8902
CYP450 2D6 inhibitorNon-inhibitor0.9214
CYP450 2C19 inhibitorNon-inhibitor0.8692
CYP450 3A4 inhibitorNon-inhibitor0.9549
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9313
Ames testNon AMES toxic0.8162
CarcinogenicityNon-carcinogens0.6275
BiodegradationNot ready biodegradable0.6749
Rat acute toxicity2.0946 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9236
hERG inhibition (predictor II)Non-inhibitor0.8898
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
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0gvp-1792000000-c48ad0477aac597f9e48
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9100000000-f3b980cd6beaf038fb5c
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0gwe-0981000000-ffc7c737ad151bab34f4
GC-MS Spectrum - GC-MSGC-MSsplash10-0gvp-1792000000-c48ad0477aac597f9e48
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0gvn-0971000000-02ef7a6a93f26d18e2e9
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9200000000-494acb690fc0f406808a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-1900000000-da2473d54ac29bb62ea6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-7e2717e33c75b2e15d72
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9bbc041a48805948beff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-83fb37e3db4cee3293ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e0c7a786be3374419c0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e1f5b79920ef4f1ff109
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]-130.1515499
predicted
DarkChem Lite v0.1.0
[M-H]-130.5137499
predicted
DarkChem Lite v0.1.0
[M-H]-130.2838499
predicted
DarkChem Lite v0.1.0
[M-H]-128.80046
predicted
DeepCCS 1.0 (2019)
[M+H]+131.0297499
predicted
DarkChem Lite v0.1.0
[M+H]+130.5307499
predicted
DarkChem Lite v0.1.0
[M+H]+129.5649499
predicted
DarkChem Lite v0.1.0
[M+H]+131.58156
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.3694499
predicted
DarkChem Lite v0.1.0
[M+Na]+130.1511499
predicted
DarkChem Lite v0.1.0
[M+Na]+129.4565499
predicted
DarkChem Lite v0.1.0
[M+Na]+140.38977
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Triosephosphate isomerase
Kind
Protein
Organism
Plasmodium falciparum
Pharmacological action
Unknown
General Function
Triose-phosphate isomerase activity
Specific Function
Not Available
Gene Name
TPI
Uniprot ID
Q07412
Uniprot Name
Triosephosphate isomerase
Molecular Weight
27934.505 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52