Di-Stearoyl-3-Sn-Phosphatidylcholine
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Identification
- Generic Name
- Di-Stearoyl-3-Sn-Phosphatidylcholine
- DrugBank Accession Number
- DB04178
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 791.1531
Monoisotopic: 790.632580341 - Chemical Formula
- C44H89NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBactericidal permeability-increasing protein Not Available Humans UADP/ATP translocase 1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NRJAVPSFFCBXDT-HUESYALOSA-O
- InChI
- InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1
- IUPAC Name
- [(2R)-2,3-bis(octadecanoyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
- SMILES
- [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 94191
- PubChem Substance
- 46507572
- ChemSpider
- 85005
- ZINC
- ZINC000085433138
Clinical Trials
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
Property Value Source Water Solubility 2.96e-05 mg/mL ALOGPS logP 5.83 ALOGPS logP 9.89 Chemaxon logS -7.4 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 108.36 Å2 Chemaxon Rotatable Bond Count 44 Chemaxon Refractivity 235.39 m3·mol-1 Chemaxon Polarizability 99.59 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9987 Blood Brain Barrier + 0.8138 Caco-2 permeable - 0.5641 P-glycoprotein substrate Substrate 0.5745 P-glycoprotein inhibitor I Non-inhibitor 0.7684 P-glycoprotein inhibitor II Non-inhibitor 0.865 Renal organic cation transporter Non-inhibitor 0.8615 CYP450 2C9 substrate Non-substrate 0.8669 CYP450 2D6 substrate Non-substrate 0.8109 CYP450 3A4 substrate Substrate 0.5431 CYP450 1A2 substrate Non-inhibitor 0.8627 CYP450 2C9 inhibitor Non-inhibitor 0.8465 CYP450 2D6 inhibitor Non-inhibitor 0.9034 CYP450 2C19 inhibitor Non-inhibitor 0.7696 CYP450 3A4 inhibitor Non-inhibitor 0.7883 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9721 Ames test Non AMES toxic 0.6888 Carcinogenicity Non-carcinogens 0.531 Biodegradation Ready biodegradable 0.9011 Rat acute toxicity 2.8353 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.685 hERG inhibition (predictor II) Non-inhibitor 0.6136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 290.01364 predictedDeepCCS 1.0 (2019) [M+H]+ 291.90906 predictedDeepCCS 1.0 (2019) [M+Na]+ 299.03696 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lipopolysaccharide binding
- Specific Function
- The cytotoxic action of BPI is limited to many species of Gram-negative bacteria; this specificity may be explained by a strong affinity of the very basic N-terminal half for the negatively charged...
- Gene Name
- BPI
- Uniprot ID
- P17213
- Uniprot Name
- Bactericidal permeability-increasing protein
- Molecular Weight
- 53899.3 Da
References
2. DetailsADP/ATP translocase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Adenine transmembrane transporter activity
- Specific Function
- Catalyzes the exchange of cytoplasmic ADP with mitochondrial ATP across the mitochondrial inner membrane.
- Gene Name
- SLC25A4
- Uniprot ID
- P12235
- Uniprot Name
- ADP/ATP translocase 1
- Molecular Weight
- 33064.265 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52