Glycerol-2-Phosphate

Identification

Name
Glycerol-2-Phosphate
Accession Number
DB01779  (EXPT01526)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
WWH06G87W6
CAS number
Not Available
Weight
Average: 172.0737
Monoisotopic: 172.013674532
Chemical Formula
C3H9O6P
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0002520
KEGG Compound
C02979
PubChem Compound
2526
PubChem Substance
46506831
ChemSpider
2431
ChEBI
17270
ChEMBL
CHEMBL1232903
HET
G2H
PDB Entries
1woa / 3uwz

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ba-9100000000-767830ab29256b7438a7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-ea2a52269bc5d4ed4c52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-6692d72b52d1a7b9adee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-5900000000-6fc5f19f68de2c6954f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-ff45373c539658924e8c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-3c7e37432300e646a900
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9200000000-494acb690fc0f406808a

Taxonomy

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
Sn-glycerol-2-phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Primary alcohol / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glycerol monophosphate (CHEBI:17270)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:06