(2R)-3-[(tetrahydroxyphosphoranyl)oxy]-1,2-propanediyl dibutanoate
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Identification
- Generic Name
- (2R)-3-[(tetrahydroxyphosphoranyl)oxy]-1,2-propanediyl dibutanoate
- DrugBank Accession Number
- DB07898
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.2687
Monoisotopic: 330.107968846 - Chemical Formula
- C11H23O9P
- Synonyms
- 2-(butyryloxy)-1-{[(tetrahydroxyphosphoranyl)oxy]methyl}ethyl butyrate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase D Not Available Streptomyces sp. (strain PMF) - 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
- Dicarboxylic acids and derivatives / Carboxylic acid esters / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YBSWGBVCGAZBHG-SECBINFHSA-N
- InChI
- InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1
- IUPAC Name
- (2R)-1-(butanoyloxy)-3-[(tetrahydroxy-lambda5-phosphanyl)oxy]propan-2-yl butanoate
- SMILES
- [H][C@@](COC(=O)CCC)(COP(O)(O)(O)O)OC(=O)CCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288553
- PubChem Substance
- 99444369
- ChemSpider
- 4450693
- ZINC
- ZINC000033821357
- PDBe Ligand
- HI5
- PDB Entries
- 1v0y
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 0.165 mg/mL ALOGPS logP -0.11 ALOGPS logP -0.16 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 8.8 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.75 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 71.52 m3·mol-1 Chemaxon Polarizability 31.59 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6621 Blood Brain Barrier + 0.8879 Caco-2 permeable - 0.6326 P-glycoprotein substrate Non-substrate 0.5983 P-glycoprotein inhibitor I Non-inhibitor 0.8007 P-glycoprotein inhibitor II Non-inhibitor 0.8993 Renal organic cation transporter Non-inhibitor 0.9347 CYP450 2C9 substrate Non-substrate 0.8788 CYP450 2D6 substrate Non-substrate 0.8417 CYP450 3A4 substrate Non-substrate 0.606 CYP450 1A2 substrate Non-inhibitor 0.8842 CYP450 2C9 inhibitor Non-inhibitor 0.8737 CYP450 2D6 inhibitor Non-inhibitor 0.9035 CYP450 2C19 inhibitor Non-inhibitor 0.8235 CYP450 3A4 inhibitor Non-inhibitor 0.9464 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9645 Ames test Non AMES toxic 0.8661 Carcinogenicity Non-carcinogens 0.6018 Biodegradation Not ready biodegradable 0.5589 Rat acute toxicity 2.0217 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9061 hERG inhibition (predictor II) Non-inhibitor 0.8155
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.19083 predictedDeepCCS 1.0 (2019) [M+H]+ 162.54881 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.43283 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase D
- Kind
- Protein
- Organism
- Streptomyces sp. (strain PMF)
- Pharmacological action
- Unknown
- General Function
- Phospholipase d activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P84147
- Uniprot Name
- Phospholipase D
- Molecular Weight
- 54004.135 Da
References
- 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 September 15, 2010 21:26 / Updated at June 12, 2020 16:52