NAV

1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE

Identification

Generic Name
1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
DrugBank Accession Number
DB04731
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 258.1861
Monoisotopic: 258.074263415
Chemical Formula
C7H17NO7P
Synonyms
Not Available
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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
ULantibiotic cinnamycinNot AvailableStreptoverticillium griseoverticillatum
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 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphoethanolamines
Direct Parent
1-acyl-sn-glycero-3-phosphoethanolamines
Alternative Parents
Dialkyl phosphates / Secondary alcohols / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
show 1 more
Substituents
1-monoacyl-sn-glycero-3-phosphoethanolamine / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Amino acid or derivatives / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl phosphate
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CWRILEGKIAOYKP-ZETCQYMHSA-O
InChI
InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1
IUPAC Name
[(2S)-3-(acetyloxy)-2-hydroxypropoxy](2-azaniumylethoxy)phosphinic acid
SMILES
CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]

References

General References
Not Available
PubChem Compound
6102806
PubChem Substance
46508927
ChemSpider
4810308
PDBe Ligand
LSP
PDB Entries
2dde

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 Solubility16.7 mg/mLALOGPS
logP-1.8ALOGPS
logP-3Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.87Chemaxon
pKa (Strongest Basic)10Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area129.93 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity64.27 m3·mol-1Chemaxon
Polarizability23.64 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9761
Blood Brain Barrier+0.7374
Caco-2 permeable-0.6461
P-glycoprotein substrateNon-substrate0.5359
P-glycoprotein inhibitor INon-inhibitor0.8337
P-glycoprotein inhibitor IINon-inhibitor0.8019
Renal organic cation transporterNon-inhibitor0.8751
CYP450 2C9 substrateNon-substrate0.8194
CYP450 2D6 substrateNon-substrate0.8058
CYP450 3A4 substrateNon-substrate0.6308
CYP450 1A2 substrateNon-inhibitor0.81
CYP450 2C9 inhibitorNon-inhibitor0.8788
CYP450 2D6 inhibitorNon-inhibitor0.9191
CYP450 2C19 inhibitorNon-inhibitor0.8411
CYP450 3A4 inhibitorNon-inhibitor0.9319
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9657
Ames testNon AMES toxic0.639
CarcinogenicityNon-carcinogens0.7721
BiodegradationReady biodegradable0.7654
Rat acute toxicity1.9720 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7088
hERG inhibition (predictor II)Non-inhibitor0.8011
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-MSsplash10-0f6x-4910000000-1692ec5ed8fbce117c3a
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]-145.24115
predicted
DeepCCS 1.0 (2019)
[M+H]+147.6367
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.89915
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lantibiotic cinnamycin
Kind
Protein
Organism
Streptoverticillium griseoverticillatum
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Can act as inhibitor of the enzyme phospholipase A2, and of the angiotensin-converting enzyme. Shows inhibitory activities against herpes simplex virus and immunopotentiating activities. Its antimi...
Gene Name
cinA
Uniprot ID
P29827
Uniprot Name
Lantibiotic cinnamycin
Molecular Weight
8205.045 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52