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

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 …

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Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
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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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052r-7972000000-62458ff83b5cde64a232
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xs-9671000000-bf17d6a2a53a0b2273dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-9030000000-864550e54d2bfef2c96e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5i-6890000000-1bf53748279a250e2094
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9620000000-023a9f735f026749df6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-3910000000-c7444aa5f90dd421820d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-9511000000-ca40013494671cda55fc
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.2807	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.6387	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.90117	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Phospholipase A2, membrane associated

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Secretory calcium-dependent phospholipase A2 that primarily targets extracellular phospholipids with implications in host antimicrobial defense, inflammatory response and tissue regeneration (PubMed:10455175, PubMed:10681567, PubMed:2925633). Hydrolyzes the ester bond of the fatty acyl group attached at sn-2 position of phospholipids (phospholipase A2 activity) with preference for phosphatidylethanolamines and phosphatidylglycerols over phosphatidylcholines (PubMed:10455175, PubMed:10681567). Contributes to lipid remodeling of cellular membranes and generation of lipid mediators involved in pathogen clearance. Displays bactericidal activity against Gram-positive bacteria by directly hydrolyzing phospholipids of the bacterial membrane (PubMed:10358193, PubMed:11694541). Upon sterile inflammation, targets membrane phospholipids of extracellular mitochondria released from activated platelets, generating free unsaturated fatty acids such as arachidonate that is used by neighboring leukocytes to synthesize inflammatory eicosanoids such as leukotrienes. Simultaneously, by compromising mitochondrial membrane integrity, promotes the release in circulation of potent damage-associated molecular pattern molecules that activate the innate immune response (PubMed:25082876). Plays a stem cell regulator role in the intestinal crypt. Within intracellular compartment mediates Paneth cell differentiation and its stem cell supporting functions by inhibiting Wnt signaling pathway in intestinal stem cell (ICS). Secreted in the intestinal lumen upon inflammation, acts in an autocrine way and promotes prostaglandin E2 synthesis that stimulates Wnt signaling pathway in ICS cells and tissue regeneration (By similarity). May play a role in the biosynthesis of N-acyl ethanolamines that regulate energy metabolism and inflammation. Hydrolyzes N-acyl phosphatidylethanolamines to N-acyl lysophosphatidylethanolamines, which are further cleaved by a lysophospholipase D to release N-acyl ethanolamines (PubMed:14998370). Independent of its catalytic activity, acts as a ligand for integrins (PubMed:18635536, PubMed:25398877). Binds to and activates integrins ITGAV:ITGB3, ITGA4:ITGB1 and ITGA5:ITGB1 (PubMed:18635536, PubMed:25398877). Binds to a site (site 2) which is distinct from the classical ligand-binding site (site 1) and induces integrin conformational changes and enhanced ligand binding to site 1 (PubMed:25398877). Induces cell proliferation in an integrin-dependent manner (PubMed:18635536)
Specific Function: Calcium ion binding
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]

Details2. Signal peptidase I

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

Details1. Alpha-tocopherol transfer protein

Kind: Protein
Organism: Humans
Pharmacological action: Unknown

General Function: Binds alpha-tocopherol, enhances its transfer between separate membranes, and stimulates its release from liver cells (PubMed:7887897). Binds both phosphatidylinositol 3,4-bisphosphate and phosphatidylinositol 4,5-bisphosphate; the resulting conformation change is important for the release of the bound alpha-tocopherol (By similarity)
Specific Function: Lipid transfer activity
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

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

Identification

Structure for 1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene (DB02080)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References

Carriers

References