1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

Identification

Name
1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene
Accession Number
DB02080  (EXPT03116)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 352.5081
Monoisotopic: 352.26135964
Chemical Formula
C21H36O4
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhospholipase A2, membrane associatedNot AvailableHuman
USignal peptidase INot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446308
PubChem Substance
46506840
ChemSpider
393701
HET
TRT
PDB Entries
1oiz / 2i0u / 3iiq / 4g6g / 4g74 / 5jwa / 5jwb / 5jwc / 5mif

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.000207 mg/mLALOGPS
logP4.81ALOGPS
logP4.7ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity102.54 m3·mol-1ChemAxon
Polarizability43.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9905
Blood Brain Barrier+0.9088
Caco-2 permeable+0.7612
P-glycoprotein substrateSubstrate0.6911
P-glycoprotein inhibitor INon-inhibitor0.6501
P-glycoprotein inhibitor IINon-inhibitor0.6085
Renal organic cation transporterNon-inhibitor0.7269
CYP450 2C9 substrateNon-substrate0.8451
CYP450 2D6 substrateNon-substrate0.7571
CYP450 3A4 substrateSubstrate0.6606
CYP450 1A2 substrateNon-inhibitor0.8826
CYP450 2C9 inhibitorNon-inhibitor0.8981
CYP450 2D6 inhibitorNon-inhibitor0.9414
CYP450 2C19 inhibitorNon-inhibitor0.851
CYP450 3A4 inhibitorNon-inhibitor0.7999
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.96
Ames testNon AMES toxic0.865
CarcinogenicityNon-carcinogens0.7125
BiodegradationNot ready biodegradable0.94
Rat acute toxicity1.7930 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8282
hERG inhibition (predictor II)Non-inhibitor0.8036
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenylpropane / Phenoxy compound / Phenol ether / Alkyl aryl ether / Ether / Dialkyl ether / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]
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
  1. 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. [PubMed:10592235]

Carriers

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:52