Identification
- Generic Name
- 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate
- DrugBank Accession Number
- DB03402
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,2-Di-1-(3,7,11,15-Tetramethyl-Hexadecane)-Sn-Glycero-3-Phosphate (DB03402)
- Weight
- Average: 733.1369
Monoisotopic: 732.639677092 - Chemical Formula
- C43H89O6P
- 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 acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Diterpenoids
- Direct Parent
- Acyclic diterpenoids
- Alternative Parents
- Dialkylglycerophosphates / Monoalkyl phosphates / Glycerol ethers / Dialkyl ethers / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyclic diterpenoid / Aliphatic acyclic compound / Alkyl phosphate / Dialkyl ether / Dialkyl-glycerol-3-phosphate / Ether / Glycerol ether / Glycerophospholipid / Hydrocarbon derivative / Monoalkyl phosphate
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- glycerophospholipid (CHEBI:73131)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UKQGAMWGTOTQPC-ALOLAALWSA-N
- InChI
- InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/t37-,38-,39-,40-,41-,42-,43+/m1/s1
- IUPAC Name
- [(2S)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propoxy]phosphonic acid
- SMILES
- [H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP(O)(O)=O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(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 5.11e-05 mg/mL ALOGPS logP 9.73 ALOGPS logP 14.94 Chemaxon logS -7.2 ALOGPS pKa (Strongest Acidic) 1.25 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.22 Å2 Chemaxon Rotatable Bond Count 36 Chemaxon Refractivity 215.45 m3·mol-1 Chemaxon Polarizability 93.07 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 + 0.5973 Blood Brain Barrier + 0.9007 Caco-2 permeable - 0.574 P-glycoprotein substrate Substrate 0.5421 P-glycoprotein inhibitor I Non-inhibitor 0.7466 P-glycoprotein inhibitor II Non-inhibitor 0.8511 Renal organic cation transporter Non-inhibitor 0.8977 CYP450 2C9 substrate Non-substrate 0.8485 CYP450 2D6 substrate Non-substrate 0.81 CYP450 3A4 substrate Substrate 0.5054 CYP450 1A2 substrate Non-inhibitor 0.8829 CYP450 2C9 inhibitor Non-inhibitor 0.8657 CYP450 2D6 inhibitor Non-inhibitor 0.9261 CYP450 2C19 inhibitor Non-inhibitor 0.8424 CYP450 3A4 inhibitor Non-inhibitor 0.8865 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9692 Ames test Non AMES toxic 0.7637 Carcinogenicity Non-carcinogens 0.5341 Biodegradation Not ready biodegradable 0.8551 Rat acute toxicity 1.8263 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7895 hERG inhibition (predictor II) Non-inhibitor 0.745
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 272.90698 predictedDeepCCS 1.0 (2019) [M+H]+ 274.8024 predictedDeepCCS 1.0 (2019) [M+Na]+ 280.62924 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52