Identification
- Generic Name
- 3,6,9,12,15,18-HEXAOXAICOSANE
- DrugBank Accession Number
- DB06867
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3,6,9,12,15,18-HEXAOXAICOSANE (DB06867)
- Weight
- Average: 294.3844
Monoisotopic: 294.204238692 - Chemical Formula
- C14H30O6
- 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 UPeptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Not Available Humans - 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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Dialkyl ethers
- Alternative Parents
- Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- polyether (CHEBI:39576)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 72DU7F2YXZ
- CAS number
- Not Available
- InChI Key
- IXFAFGFZFQHRLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3
- IUPAC Name
- 3,6,9,12,15,18-hexaoxaicosane
- SMILES
- CCOCCOCCOCCOCCOCCOCC
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 0.62 mg/mL ALOGPS logP 0.48 ALOGPS logP 0.6 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 55.38 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 77.73 m3·mol-1 Chemaxon Polarizability 35.87 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 + 0.9854 Blood Brain Barrier + 0.9506 Caco-2 permeable + 0.6368 P-glycoprotein substrate Non-substrate 0.5216 P-glycoprotein inhibitor I Non-inhibitor 0.7499 P-glycoprotein inhibitor II Non-inhibitor 0.8807 Renal organic cation transporter Non-inhibitor 0.839 CYP450 2C9 substrate Non-substrate 0.8868 CYP450 2D6 substrate Non-substrate 0.8498 CYP450 3A4 substrate Non-substrate 0.6059 CYP450 1A2 substrate Non-inhibitor 0.8745 CYP450 2C9 inhibitor Non-inhibitor 0.912 CYP450 2D6 inhibitor Non-inhibitor 0.9306 CYP450 2C19 inhibitor Non-inhibitor 0.9159 CYP450 3A4 inhibitor Non-inhibitor 0.9582 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8884 Ames test Non AMES toxic 0.667 Carcinogenicity Non-carcinogens 0.5169 Biodegradation Ready biodegradable 0.6073 Rat acute toxicity 1.7786 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8626 hERG inhibition (predictor II) Non-inhibitor 0.7698
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
- Phosphothreonine binding
- Specific Function
- Peptidyl-prolyl cis/trans isomerase (PPIase) that binds to and isomerizes specific phosphorylated Ser/Thr-Pro (pSer/Thr-Pro) motifs in a subset of proteins, resulting in conformational changes in t...
- Gene Name
- PIN1
- Uniprot ID
- Q13526
- Uniprot Name
- Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
- Molecular Weight
- 18243.13 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 21:17 / Updated at June 12, 2020 16:52