NAV

Octylphenoxy polyethoxyethanol

Identification

Generic Name
Octylphenoxy polyethoxyethanol
DrugBank Accession Number
DB04682
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 1527.9007
Monoisotopic: 1526.953507826
Chemical Formula
C74H142O31
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTroponin C, skeletal muscleNot AvailableHumans
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
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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.
DrugInteraction
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AbciximabThe therapeutic efficacy of Abciximab can be decreased when used in combination with Octylphenoxy polyethoxyethanol.
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be decreased when used in combination with Octylphenoxy polyethoxyethanol.
AcetaminophenThe metabolism of Octylphenoxy polyethoxyethanol can be increased when combined with Acetaminophen.
AcetazolamideThe metabolism of Octylphenoxy polyethoxyethanol can be increased when combined with Acetazolamide.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with Octylphenoxy polyethoxyethanol.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9T1C662FKS
CAS number
9036-19-5
InChI Key
WEGJDERSZWOWIB-UHFFFAOYSA-N
InChI
InChI=1S/C74H142O31/c1-73(2,3)70-74(4,5)71-6-8-72(9-7-71)105-69-68-104-67-66-103-65-64-102-63-62-101-61-60-100-59-58-99-57-56-98-55-54-97-53-52-96-51-50-95-49-48-94-47-46-93-45-44-92-43-42-91-41-40-90-39-38-89-37-36-88-35-34-87-33-32-86-31-30-85-29-28-84-27-26-83-25-24-82-23-22-81-21-20-80-19-18-79-17-16-78-15-14-77-13-12-76-11-10-75/h6-9,75H,10-70H2,1-5H3
IUPAC Name
89-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-nonacosaoxanonaoctacontan-1-ol
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1

References

General References
Not Available
PubChem Compound
14123494
PubChem Substance
46505911
ChemSpider
25056961
PDBe Ligand
DR6
PDB Entries
1ytz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000553 mg/mLALOGPS
logP1.31ALOGPS
logP2.78Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count31Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area297.13 Å2Chemaxon
Rotatable Bond Count93Chemaxon
Refractivity395.97 m3·mol-1Chemaxon
Polarizability187.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9806
Blood Brain Barrier+0.85
Caco-2 permeable+0.6549
P-glycoprotein substrateSubstrate0.7143
P-glycoprotein inhibitor INon-inhibitor0.6616
P-glycoprotein inhibitor IIInhibitor0.5164
Renal organic cation transporterNon-inhibitor0.8309
CYP450 2C9 substrateNon-substrate0.7869
CYP450 2D6 substrateNon-substrate0.7435
CYP450 3A4 substrateSubstrate0.6095
CYP450 1A2 substrateNon-inhibitor0.9256
CYP450 2C9 inhibitorNon-inhibitor0.8907
CYP450 2D6 inhibitorNon-inhibitor0.9462
CYP450 2C19 inhibitorNon-inhibitor0.8672
CYP450 3A4 inhibitorNon-inhibitor0.6623
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9546
Ames testNon AMES toxic0.8702
CarcinogenicityNon-carcinogens0.7399
BiodegradationNot ready biodegradable0.9103
Rat acute toxicity2.0336 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8383
hERG inhibition (predictor II)Non-inhibitor0.715
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fs-9265832322-56d7f300c673f4bc10f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08gu-6181921121-35b33f79374ea5f93454
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05nr-2473900010-38a03a7988d08bebb09e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avj-9321800000-6e692bc3eea687ef7c62
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-4941110000-4bcef9279cffdfbfe1fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3924112112-8d67e275685a7d27b2a2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-386.99484
predicted
DeepCCS 1.0 (2019)
[M+H]+389.3904
predicted
DeepCCS 1.0 (2019)
[M+Na]+395.30295
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Troponin C, skeletal muscle
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Calcium ion binding
Specific Function
Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site fo...
Gene Name
TNNC2
Uniprot ID
P02585
Uniprot Name
Troponin C, skeletal muscle
Molecular Weight
18121.895 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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52