Identification

Generic Name
p-Iodophenol
DrugBank Accession Number
DB03002
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 220.0078
Monoisotopic: 219.938508202
Chemical Formula
C6H5IO
Synonyms
  • 4-iodophenol

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
Improve decision support & research outcomes
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as p-iodophenols. These are iodophenols carrying a iodine at the C4 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
P-iodophenols
Alternative Parents
Iodobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl iodides / Organooxygen compounds / Organoiodides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 4-iodophenol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Halobenzene / Hydrocarbon derivative / Iodobenzene / Monocyclic benzene moiety / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
iodophenol (CHEBI:43521)
Affected organisms
Not Available

Chemical Identifiers

UNII
BH194BAK0B
CAS number
540-38-5
InChI Key
VSMDINRNYYEDRN-UHFFFAOYSA-N
InChI
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
IUPAC Name
4-iodophenol
SMILES
OC1=CC=C(I)C=C1

References

General References
Not Available
PubChem Compound
10894
PubChem Substance
46507358
ChemSpider
10432
ChEBI
43521
ChEMBL
CHEMBL56475
ZINC
ZINC000000391103
PDBe Ligand
IOL
PDB Entries
1ewa / 3lb1 / 5ma2

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 Solubility0.977 mg/mLALOGPS
logP2.92ALOGPS
logP2.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.4 m3·mol-1ChemAxon
Polarizability15.22 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9675
Blood Brain Barrier+0.9353
Caco-2 permeable+0.8697
P-glycoprotein substrateNon-substrate0.8125
P-glycoprotein inhibitor INon-inhibitor0.9757
P-glycoprotein inhibitor IINon-inhibitor0.9907
Renal organic cation transporterNon-inhibitor0.8804
CYP450 2C9 substrateNon-substrate0.8122
CYP450 2D6 substrateNon-substrate0.8881
CYP450 3A4 substrateNon-substrate0.7192
CYP450 1A2 substrateInhibitor0.7283
CYP450 2C9 inhibitorNon-inhibitor0.8158
CYP450 2D6 inhibitorNon-inhibitor0.9316
CYP450 2C19 inhibitorNon-inhibitor0.7086
CYP450 3A4 inhibitorNon-inhibitor0.8612
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.838
Ames testNon AMES toxic0.9122
CarcinogenicityNon-carcinogens0.7699
BiodegradationNot ready biodegradable0.9053
Rat acute toxicity2.1949 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8311
hERG inhibition (predictor II)Non-inhibitor0.9579
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
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-004i-0930000000-5df6d821adc32e252b27

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52