Octylphenoxy polyethoxyethanol

Identification

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Name
Octylphenoxy polyethoxyethanol
Accession Number
DB04682
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
9036-19-5
Weight
Average: 1527.9007
Monoisotopic: 1526.953507826
Chemical Formula
C74H142O31
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinThe therapeutic efficacy of (R)-warfarin can be increased when used in combination with Octylphenoxy polyethoxyethanol.
(S)-WarfarinThe therapeutic efficacy of (S)-Warfarin can be increased when used in combination with Octylphenoxy polyethoxyethanol.
4-hydroxycoumarinThe therapeutic efficacy of 4-hydroxycoumarin can be increased when used in combination with Octylphenoxy polyethoxyethanol.
AbciximabThe therapeutic efficacy of Abciximab can be increased when used in combination with Octylphenoxy polyethoxyethanol.
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be increased when used in combination with Octylphenoxy polyethoxyethanol.
AcetaminophenThe metabolism of Octylphenoxy polyethoxyethanol can be increased when combined with Acetaminophen.
Acetylsalicylic acidThe therapeutic efficacy of Acetylsalicylic acid can be increased when used in combination with Octylphenoxy polyethoxyethanol.
AldosteroneThe serum concentration of Aldosterone can be increased when it is combined with Octylphenoxy polyethoxyethanol.
AlimemazineThe metabolism of Octylphenoxy polyethoxyethanol can be increased when combined with Alimemazine.
AlpelisibThe metabolism of Octylphenoxy polyethoxyethanol can be increased when combined with Alpelisib.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
14123494
PubChem Substance
46505911
ChemSpider
25056961
HET
DR6
PDB Entries
1ytz

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 Solubility0.000553 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/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

Classification
Not classified

Targets

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. [PubMed:10592235]

Drug created on September 11, 2007 11:49 / Updated on June 04, 2019 06:09