Identification
- Generic Name
- L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine
- DrugBank Accession Number
- DB03047
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-Alpha-Phosphatidyl-Beta-Oleoyl-Gamma-Palmitoyl-Phosphatidylethanolamine (DB03047)
- Weight
- Average: 709.9329
Monoisotopic: 709.468254669 - Chemical Formula
- C39H68NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MABRTXOVHMDVAT-AAEGOEIASA-N
- InChI
- InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11?,16-14+,20-18+/t37-/m1/s1
- IUPAC Name
- (2-aminoethoxy)[(2R)-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]-3-[(8E,16E)-octadeca-8,12,16-trienoyloxy]propoxy]phosphinic acid
- SMILES
- [H]\C(C)=C(\[H])CCC([H])=C([H])CC\C([H])=C(/[H])CCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1g2n / 1nek / 1nen / 1r1k / 1r20 / 1yuc / 1zoy / 2r40 / 3abv / 3ae1 … show 29 more
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 0.000107 mg/mL ALOGPS logP 7.88 ALOGPS logP 9.53 Chemaxon logS -6.8 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon pKa (Strongest Basic) 10 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 134.38 Å2 Chemaxon Rotatable Bond Count 36 Chemaxon Refractivity 205.79 m3·mol-1 Chemaxon Polarizability 84.29 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 + 0.6247 Blood Brain Barrier + 0.7659 Caco-2 permeable - 0.6266 P-glycoprotein substrate Substrate 0.6279 P-glycoprotein inhibitor I Non-inhibitor 0.7072 P-glycoprotein inhibitor II Non-inhibitor 0.8282 Renal organic cation transporter Non-inhibitor 0.9152 CYP450 2C9 substrate Non-substrate 0.8959 CYP450 2D6 substrate Non-substrate 0.7956 CYP450 3A4 substrate Non-substrate 0.5891 CYP450 1A2 substrate Non-inhibitor 0.7828 CYP450 2C9 inhibitor Non-inhibitor 0.8489 CYP450 2D6 inhibitor Non-inhibitor 0.8534 CYP450 2C19 inhibitor Non-inhibitor 0.7392 CYP450 3A4 inhibitor Non-inhibitor 0.6457 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9336 Ames test Non AMES toxic 0.7389 Carcinogenicity Non-carcinogens 0.6716 Biodegradation Not ready biodegradable 0.7922 Rat acute toxicity 2.2352 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8428 hERG inhibition (predictor II) Non-inhibitor 0.6845
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 269.16122 predictedDeepCCS 1.0 (2019) [M+H]+ 271.3655 predictedDeepCCS 1.0 (2019) [M+Na]+ 277.27805 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52