Clofoctol

Identification

Summary

Clofoctol is an antibacterial agent indicated in the treatment of respiratory infections; or prevention of infections after ear, nose, and throat surgery.

Generic Name

Clofoctol

DrugBank Accession Number

DB13237

Background

Not Available

Type

Small Molecule

Groups

Experimental

Structure

3D

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MOLSDF3D-SDFPDBSMILESInChI

Similar Structures

Structure for Clofoctol (DB13237)

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Weight

Average: 365.34
Monoisotopic: 364.1360709

Chemical Formula

C₂₁H₂₆Cl₂O

Synonyms

• Clofoctol
• Clofoctolum
• Octofene

External IDs

• BRN 2478182

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Pharmacology

Indication

Not Available

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Associated Conditions

Indication Type	Indication	Combined Product Details	Approval Level	Age Group	Patient Characteristics	Dose Form
Treatment of	Tracheobronchial infection		••••••••••••			•••••••••••
Prophylaxis of	Upper respiratory tract infection		••••••••••••			•••••••••••
Treatment of	Upper respiratory tract infection		••••••••••••			•••••••••••

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

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.

Not Available

Food Interactions

Not Available

Products

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Categories

ATC Codes

J01XX03 — Clofoctol

• J01XX — Other antibacterials
• J01X — OTHER ANTIBACTERIALS
• J01 — ANTIBACTERIALS FOR SYSTEMIC USE
• J — ANTIINFECTIVES FOR SYSTEMIC USE

Drug Categories

• Antibacterials for Systemic Use
• Antiinfectives for Systemic Use
• Benzene Derivatives
• Hydrocarbons, Chlorinated
• Hydrocarbons, Halogenated
• Phenols

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Phenylpropanes / Dichlorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives

Substituents

1,3-dichlorobenzene / 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Chlorobenzene / Diphenylmethane / Halobenzene / Hydrocarbon derivative / Organic oxygen compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

704083NI0R

CAS number

37693-01-9

InChI Key

HQVZOORKDNCGCK-UHFFFAOYSA-N

InChI

InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

IUPAC Name

2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1

References

General References

1. AIFA Package Leaflet: GRAMPLUS (clofoctol) rectal suppository [Link]

External Links

ChemSpider

2697

RxNav

21264

ChEBI

108581

ChEMBL

CHEMBL1476605

ZINC

ZINC000002149829

Wikipedia

Clofoctol

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Form	Route	Strength
Suppository	Rectal	100 MG
Suppository	Rectal	200 MG
Suppository	Rectal	750 MG

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.62e-05 mg/mL	ALOGPS
logP	7.62	ALOGPS
logP	7.99	Chemaxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	10.28	Chemaxon
pKa (Strongest Basic)	-5.5	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	20.23 Å2	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	104.28 m3·mol-1	Chemaxon
Polarizability	39.94 Å3	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-a066fa8c2f5e1d97eb00
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-9217000000-b107d119d83f578fd943
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-3e02b7fd0dece34ffa69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9121000000-c299e35ce5a7e80d59f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-2179000000-e91f62de47272ea3423b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052e-9260000000-ed2bf6a13584d95b7b09
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]-	190.72038	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.11778	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.42662	predicted	DeepCCS 1.0 (2019)

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Drug created at June 23, 2017 20:38 / Updated at June 05, 2021 09:13