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Diundecyl Phosphatidyl Choline

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Overview

Structure
DrugBank ID
DB02777
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Diundecyl Phosphatidyl Choline
DrugBank Accession Number
DB02777
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 622.8342
Monoisotopic: 622.444779573
Chemical Formula
C32H65NO8P
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
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
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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 phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerophospholipids
Sub Class
Glycerophosphocholines
Direct Parent
Phosphatidylcholines
Alternative Parents
Phosphocholines / Fatty acid esters / Dialkyl phosphates / Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Carboxylic acid esters / Organopnictogen compounds / Organic salts / Organic oxides / Hydrocarbon derivatives
show 3 more
Substituents
Aliphatic acyclic compound / Alkyl phosphate / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Diacylglycero-3-phosphocholine / Dialkyl phosphate / Dicarboxylic acid or derivatives / Fatty acid ester
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
1,2-diacyl-sn-glycero-3-phosphocholine(1+) (CHEBI:60273)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IJFVSSZAOYLHEE-SSEXGKCCSA-O
InChI
InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
IUPAC Name
[(2R)-2,3-bis(dodecanoyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC)(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

References

General References
Not Available
PubChem Compound
445355
PubChem Substance
46508958
ChemSpider
393013
ChEBI
60273
ZINC
ZINC000014880487
PDBe Ligand
PLC
PDB Entries
1ein / 1lpa / 2wll / 3p4w / 3p50 / 3uu5 / 3uu6 / 3uu8 / 3uub / 4dos …
show 105 more

Clinical Trials

Clinical Trials
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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 Solubility9.31e-05 mg/mLALOGPS
logP3.4ALOGPS
logP4.56Chemaxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.86Chemaxon
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area108.36 Å2Chemaxon
Rotatable Bond Count32Chemaxon
Refractivity180.18 m3·mol-1Chemaxon
Polarizability74.12 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9987
Blood Brain Barrier+0.8138
Caco-2 permeable-0.5641
P-glycoprotein substrateSubstrate0.5745
P-glycoprotein inhibitor INon-inhibitor0.7684
P-glycoprotein inhibitor IINon-inhibitor0.865
Renal organic cation transporterNon-inhibitor0.8615
CYP450 2C9 substrateNon-substrate0.8669
CYP450 2D6 substrateNon-substrate0.8109
CYP450 3A4 substrateSubstrate0.5431
CYP450 1A2 substrateNon-inhibitor0.8627
CYP450 2C9 inhibitorNon-inhibitor0.8465
CYP450 2D6 inhibitorNon-inhibitor0.9034
CYP450 2C19 inhibitorNon-inhibitor0.7696
CYP450 3A4 inhibitorNon-inhibitor0.7883
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9721
Ames testNon AMES toxic0.6888
CarcinogenicityNon-carcinogens0.531
BiodegradationReady biodegradable0.9011
Rat acute toxicity2.8353 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.685
hERG inhibition (predictor II)Non-inhibitor0.6136
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-247.38673
predicted
DeepCCS 1.0 (2019)
[M+H]+249.74474
predicted
DeepCCS 1.0 (2019)
[M+Na]+256.485
predicted
DeepCCS 1.0 (2019)

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