Identification
- Generic Name
- L-Alfa-Lysophosphatidylcholine, Lauroyl
- DrugBank Accession Number
- DB01707
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-Alfa-Lysophosphatidylcholine, Lauroyl (DB01707)
- Weight
- Average: 440.5317
Monoisotopic: 440.277714247 - Chemical Formula
- C20H43NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
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 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerophospholipids
- Sub Class
- Glycerophosphocholines
- Direct Parent
- 1-acyl-sn-glycero-3-phosphocholines
- Alternative Parents
- Phosphocholines / Fatty acid esters / Dialkyl phosphates / Tetraalkylammonium salts / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds show 2 more
- Substituents
- 1-acyl-sn-glycero-3-phosphocholine / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Choline / Dialkyl phosphate show 16 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V4Z2U6E9RE
- CAS number
- Not Available
- InChI Key
- BWKILASWCLJPBO-UHFFFAOYSA-O
- InChI
- InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1
- IUPAC Name
- [3-(dodecanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
- SMILES
- CCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+](C)(C)C
References
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 0.00134 mg/mL ALOGPS logP 0.1 ALOGPS logP -0.59 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 1.86 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.29 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 124.99 m3·mol-1 Chemaxon Polarizability 49.54 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.999 Blood Brain Barrier + 0.6259 Caco-2 permeable - 0.5814 P-glycoprotein substrate Substrate 0.6926 P-glycoprotein inhibitor I Non-inhibitor 0.7794 P-glycoprotein inhibitor II Non-inhibitor 0.7673 Renal organic cation transporter Non-inhibitor 0.9045 CYP450 2C9 substrate Non-substrate 0.8803 CYP450 2D6 substrate Non-substrate 0.8082 CYP450 3A4 substrate Substrate 0.528 CYP450 1A2 substrate Non-inhibitor 0.8679 CYP450 2C9 inhibitor Non-inhibitor 0.8432 CYP450 2D6 inhibitor Non-inhibitor 0.9045 CYP450 2C19 inhibitor Non-inhibitor 0.742 CYP450 3A4 inhibitor Non-inhibitor 0.743 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9803 Ames test Non AMES toxic 0.7116 Carcinogenicity Non-carcinogens 0.6065 Biodegradation Ready biodegradable 0.8573 Rat acute toxicity 2.7023 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7582 hERG inhibition (predictor II) Non-inhibitor 0.5624
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-1901000000-6bb86b4a888c1cdc5387 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.60942 predictedDeepCCS 1.0 (2019) [M+H]+ 221.62917 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.44423 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51