(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine
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Identification
- Generic Name
- (3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine
- DrugBank Accession Number
- DB03827
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 451.5344
Monoisotopic: 451.269889215 - Chemical Formula
- C21H42NO7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase C Not Available Bacillus cereus - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acid esters
- Direct Parent
- Fatty acid esters
- Alternative Parents
- Cholines / Phosphonic acid esters / Dicarboxylic acids and derivatives / Tetraalkylammonium salts / Organic phosphonic acids / Carboxylic acid esters / Organophosphorus compounds / Organic salts / Organic oxides / Hydrocarbon derivatives show 3 more
- Substituents
- Aliphatic acyclic compound / Amine / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Choline / Dicarboxylic acid or derivatives / Fatty acid ester / Hydrocarbon derivative / Organic cation show 12 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
- BRTDPJPTKQNAET-IBGZPJMESA-N
- InChI
- InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m0/s1
- IUPAC Name
- 2-(trimethylazaniumyl)ethyl [(3S)-3,4-bis(hexanoyloxy)butyl]phosphonate
- SMILES
- [H][C@](CCP([O-])(=O)OCC[N+](C)(C)C)(COC(=O)CCCCC)OC(=O)CCCCC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1p6d
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 0.00116 mg/mL ALOGPS logP -0.01 ALOGPS logP -1.5 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 1.27 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 101.96 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 126.88 m3·mol-1 Chemaxon Polarizability 50.31 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 - 0.9878 Blood Brain Barrier + 0.8545 Caco-2 permeable - 0.522 P-glycoprotein substrate Substrate 0.5482 P-glycoprotein inhibitor I Non-inhibitor 0.7145 P-glycoprotein inhibitor II Non-inhibitor 0.8792 Renal organic cation transporter Non-inhibitor 0.8371 CYP450 2C9 substrate Non-substrate 0.8859 CYP450 2D6 substrate Non-substrate 0.8155 CYP450 3A4 substrate Substrate 0.5657 CYP450 1A2 substrate Non-inhibitor 0.8787 CYP450 2C9 inhibitor Non-inhibitor 0.8959 CYP450 2D6 inhibitor Non-inhibitor 0.8956 CYP450 2C19 inhibitor Non-inhibitor 0.8134 CYP450 3A4 inhibitor Non-inhibitor 0.6883 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9645 Ames test Non AMES toxic 0.7225 Carcinogenicity Carcinogens 0.6257 Biodegradation Ready biodegradable 0.9635 Rat acute toxicity 2.8586 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6405 hERG inhibition (predictor II) Non-inhibitor 0.5923
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 192.55925 predictedDeepCCS 1.0 (2019) [M+H]+ 194.91725 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.53177 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase C
- Kind
- Protein
- Organism
- Bacillus cereus
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Required, with sphingomyelinase, to effect target cell lysis (hemolysis).
- Gene Name
- plc
- Uniprot ID
- P09598
- Uniprot Name
- Phospholipase C
- Molecular Weight
- 32383.1 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52