Identification
- Generic Name
- p-Iodophenol
- DrugBank Accession Number
- DB03002
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for p-Iodophenol (DB03002)
- Weight
- Average: 220.0078
Monoisotopic: 219.938508202 - Chemical Formula
- C6H5IO
- Synonyms
- 4-iodophenol
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 10894
- PubChem Substance
- 46507358
- ChemSpider
- 10432
- ChEBI
- 43521
- ChEMBL
- CHEMBL56475
- ZINC
- ZINC000000391103
- PDBe Ligand
- IOL
- PDB Entries
- 1ewa / 5ma2
Clinical Trials
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 0.977 mg/mL ALOGPS logP 2.92 ALOGPS logP 2.6 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 9.1 Chemaxon pKa (Strongest Basic) -6.3 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 0 Chemaxon Refractivity 41.4 m3·mol-1 Chemaxon Polarizability 15.22 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9675 Blood Brain Barrier + 0.9353 Caco-2 permeable + 0.8697 P-glycoprotein substrate Non-substrate 0.8125 P-glycoprotein inhibitor I Non-inhibitor 0.9757 P-glycoprotein inhibitor II Non-inhibitor 0.9907 Renal organic cation transporter Non-inhibitor 0.8804 CYP450 2C9 substrate Non-substrate 0.8122 CYP450 2D6 substrate Non-substrate 0.8881 CYP450 3A4 substrate Non-substrate 0.7192 CYP450 1A2 substrate Inhibitor 0.7283 CYP450 2C9 inhibitor Non-inhibitor 0.8158 CYP450 2D6 inhibitor Non-inhibitor 0.9316 CYP450 2C19 inhibitor Non-inhibitor 0.7086 CYP450 3A4 inhibitor Non-inhibitor 0.8612 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.838 Ames test Non AMES toxic 0.9122 Carcinogenicity Non-carcinogens 0.7699 Biodegradation Not ready biodegradable 0.9053 Rat acute toxicity 2.1949 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8311 hERG inhibition (predictor II) Non-inhibitor 0.9579
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 116.2724409 predictedDarkChem Lite v0.1.0 [M-H]- 133.50978 predictedDeepCCS 1.0 (2019) [M+H]+ 117.0949409 predictedDarkChem Lite v0.1.0 [M+H]+ 137.2105 predictedDeepCCS 1.0 (2019) [M+Na]+ 116.6462409 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.8688 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52