Identification
- Generic Name
- 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene
- DrugBank Accession Number
- DB02080
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene (DB02080)
- Weight
- Average: 352.5081
Monoisotopic: 352.26135964 - Chemical Formula
- C21H36O4
- 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 UPhospholipase A2, membrane associated Not Available Humans USignal peptidase I Not Available Escherichia coli (strain K12) - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- Direct Parent
- Phenylpropanes
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Aromatic homomonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol ether / Phenoxy compound / Phenylpropane
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HEUDUECKTWTQQR-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
- IUPAC Name
- 1-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-4-(2,4,4-trimethylpentan-2-yl)benzene
- SMILES
- COCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446308
- PubChem Substance
- 46506840
- ChemSpider
- 393701
- ZINC
- ZINC000005885272
- PDBe Ligand
- TRT
- PDB Entries
- 1oiz / 2i0u / 3iiq / 4g6g / 4g74 / 5jwa / 5jwb / 5jwc / 5mif / 6dxz … show 13 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 0.000207 mg/mL ALOGPS logP 4.81 ALOGPS logP 4.7 Chemaxon logS -6.2 ALOGPS pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 36.92 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 102.54 m3·mol-1 Chemaxon Polarizability 43.33 Å3 Chemaxon Number of Rings 1 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 + 0.9905 Blood Brain Barrier + 0.9088 Caco-2 permeable + 0.7612 P-glycoprotein substrate Substrate 0.6911 P-glycoprotein inhibitor I Non-inhibitor 0.6501 P-glycoprotein inhibitor II Non-inhibitor 0.6085 Renal organic cation transporter Non-inhibitor 0.7269 CYP450 2C9 substrate Non-substrate 0.8451 CYP450 2D6 substrate Non-substrate 0.7571 CYP450 3A4 substrate Substrate 0.6606 CYP450 1A2 substrate Non-inhibitor 0.8826 CYP450 2C9 inhibitor Non-inhibitor 0.8981 CYP450 2D6 inhibitor Non-inhibitor 0.9414 CYP450 2C19 inhibitor Non-inhibitor 0.851 CYP450 3A4 inhibitor Non-inhibitor 0.7999 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.96 Ames test Non AMES toxic 0.865 Carcinogenicity Non-carcinogens 0.7125 Biodegradation Not ready biodegradable 0.94 Rat acute toxicity 1.7930 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8282 hERG inhibition (predictor II) Non-inhibitor 0.8036
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
- Phospholipid binding
- Specific Function
- Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-ph...
- Gene Name
- PLA2G2A
- Uniprot ID
- P14555
- Uniprot Name
- Phospholipase A2, membrane associated
- Molecular Weight
- 16082.525 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Toxic substance binding
- Specific Function
- Not Available
- Gene Name
- lepB
- Uniprot ID
- P00803
- Uniprot Name
- Signal peptidase I
- Molecular Weight
- 35960.075 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]
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vitamin e binding
- Specific Function
- Binds alpha-tocopherol, enhances its transfer between separate membranes, and stimulates its release from liver cells (PubMed:7887897). Binds both phosphatidylinol 3,4-bisphosphate and phosphatidyl...
- Gene Name
- TTPA
- Uniprot ID
- P49638
- Uniprot Name
- Alpha-tocopherol transfer protein
- Molecular Weight
- 31749.305 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52