Lysophosphatidylglycerol

Identification

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Name
Lysophosphatidylglycerol
Accession Number
DB03438  (EXPT02571)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 483.5531
Monoisotopic: 483.272294518
Chemical Formula
C22H44O9P
InChI Key
BVJSKAUUFXBDOB-SFTDATJTSA-M
InChI
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1
IUPAC Name
(2S)-3-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-2-hydroxypropyl hexadecanoate
SMILES
[H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(O)COC(=O)CCCCCCCCCCCCCCC

Pharmacology

Indication
Not Available
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
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
PubChem Compound
5289143
PubChem Substance
46508152
ChemSpider
4451165
HET
PGM
PDB Entries
1n89 / 1tuk / 5lqv

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 Solubility0.00329 mg/mLALOGPS
logP3.57ALOGPS
logP4.02ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area145.58 Å2ChemAxon
Rotatable Bond Count24ChemAxon
Refractivity120.6 m3·mol-1ChemAxon
Polarizability54.54 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8313
Blood Brain Barrier+0.8117
Caco-2 permeable-0.6365
P-glycoprotein substrateSubstrate0.5536
P-glycoprotein inhibitor INon-inhibitor0.8373
P-glycoprotein inhibitor IINon-inhibitor0.8798
Renal organic cation transporterNon-inhibitor0.9478
CYP450 2C9 substrateNon-substrate0.8854
CYP450 2D6 substrateNon-substrate0.8263
CYP450 3A4 substrateNon-substrate0.6222
CYP450 1A2 substrateNon-inhibitor0.7929
CYP450 2C9 inhibitorNon-inhibitor0.8552
CYP450 2D6 inhibitorNon-inhibitor0.9009
CYP450 2C19 inhibitorNon-inhibitor0.8141
CYP450 3A4 inhibitorNon-inhibitor0.8239
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9826
Ames testNon AMES toxic0.8643
CarcinogenicityNon-carcinogens0.7043
BiodegradationReady biodegradable0.9422
Rat acute toxicity1.7420 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8784
hERG inhibition (predictor II)Non-inhibitor0.6592
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as lysophosphatidylglycerols. These are glycerophosphoglycerols (molecules containing a glycerol moiety attached to the phosphate group linked to a glycerol) in which only one fatty acid is bonded to the 1-glycerol moiety (through an ester linkage).
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphoglycerols
Direct Parent
Lysophosphatidylglycerols
Alternative Parents
Fatty acid esters / Dialkyl phosphates / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
Substituents
Monoacylglycerophosphoglycerol / Fatty acid ester / Dialkyl phosphate / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Fatty acyl / Secondary alcohol / Carboxylic acid ester / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:35