Identification
- Generic Name
- 3,6,9,12,15-PENTAOXATRICOSAN-1-OL
- DrugBank Accession Number
- DB08249
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,6,9,12,15-PENTAOXATRICOSAN-1-OL (DB08249)
- Weight
- Average: 350.4907
Monoisotopic: 350.266838948 - Chemical Formula
- C18H38O6
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroorotate dehydrogenase (quinone), mitochondrial Not Available Humans UFatty acid oxidation complex subunit alpha Not Available Pseudomonas fragi U3-ketoacyl-CoA thiolase Not Available Pseudomonas fragi UFerripyoverdine receptor Not Available Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) - 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.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 polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Polyethylene glycols
- Alternative Parents
- Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 85FR004F9B
- CAS number
- Not Available
- InChI Key
- MJELOWOAIAAUJT-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3
- IUPAC Name
- 3,6,9,12,15-pentaoxatricosan-1-ol
- SMILES
- CCCCCCCCOCCOCCOCCOCCOCCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 159866
- PubChem Substance
- 99444720
- ChemSpider
- 140555
- ZINC
- ZINC000016051619
- PDBe Ligand
- N8E
- PDB Entries
- 1tv5 / 1wdk / 1wdl / 2o5p / 2w16 / 2w6t / 2w6u / 2w75 / 2w76 / 2w77 … show 4 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 0.00858 mg/mL ALOGPS logP 2.43 ALOGPS logP 2.35 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.38 Å2 Chemaxon Rotatable Bond Count 21 Chemaxon Refractivity 95.76 m3·mol-1 Chemaxon Polarizability 44.31 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 + 0.9772 Blood Brain Barrier + 0.9014 Caco-2 permeable + 0.5845 P-glycoprotein substrate Substrate 0.592 P-glycoprotein inhibitor I Non-inhibitor 0.7049 P-glycoprotein inhibitor II Non-inhibitor 0.7792 Renal organic cation transporter Non-inhibitor 0.8692 CYP450 2C9 substrate Non-substrate 0.811 CYP450 2D6 substrate Non-substrate 0.8399 CYP450 3A4 substrate Non-substrate 0.656 CYP450 1A2 substrate Non-inhibitor 0.8827 CYP450 2C9 inhibitor Non-inhibitor 0.9012 CYP450 2D6 inhibitor Non-inhibitor 0.9422 CYP450 2C19 inhibitor Non-inhibitor 0.8825 CYP450 3A4 inhibitor Non-inhibitor 0.86 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9575 Ames test Non AMES toxic 0.9517 Carcinogenicity Non-carcinogens 0.6604 Biodegradation Ready biodegradable 0.8465 Rat acute toxicity 1.7143 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8785 hERG inhibition (predictor II) Non-inhibitor 0.6575
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
- Gene Name
- DHODH
- Uniprot ID
- Q02127
- Uniprot Name
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- Molecular Weight
- 42866.93 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]
- Kind
- Protein
- Organism
- Pseudomonas fragi
- Pharmacological action
- Unknown
- General Function
- Enoyl-coa hydratase activity
- Specific Function
- Involved in the aerobic and anaerobic degradation of long-chain fatty acids via beta-oxidation cycle. Catalyzes the formation of 3-oxoacyl-CoA from enoyl-CoA via L-3-hydroxyacyl-CoA. It can also us...
- Gene Name
- fadB
- Uniprot ID
- P28793
- Uniprot Name
- Fatty acid oxidation complex subunit alpha
- Molecular Weight
- 77136.7 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]
- Kind
- Protein
- Organism
- Pseudomonas fragi
- Pharmacological action
- Unknown
- General Function
- Acetyl-coa c-acyltransferase activity
- Specific Function
- Catalyzes the final step of fatty acid oxidation in which acetyl-CoA is released and the CoA ester of a fatty acid two carbons shorter is formed.
- Gene Name
- fadA
- Uniprot ID
- P28790
- Uniprot Name
- 3-ketoacyl-CoA thiolase
- Molecular Weight
- 41605.72 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]
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General Function
- Receptor activity
- Specific Function
- Receptor for the siderophore ferripyoverdine.
- Gene Name
- fpvA
- Uniprot ID
- P48632
- Uniprot Name
- Ferripyoverdine receptor
- Molecular Weight
- 91166.46 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 21:30 / Updated at June 12, 2020 16:52