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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyIodophenyl
Identification
- Name
- Iodophenyl
- Accession Number
- DB02252 (EXPT02599)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- NSC-9244
- Categories
- Not Available
- UNII
- 9HK5L7YBBR
- CAS number
- Not Available
- Weight
- Average: 204.0084
Monoisotopic: 203.94359358 - Chemical Formula
- C6H5I
- InChI Key
- SNHMUERNLJLMHN-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
- IUPAC Name
- iodobenzene
- SMILES
- IC1=CC=CC=C1
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase F Not Available Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) - 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
- 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
References
- Synthesis Reference
Domenico Martini, Paola Panichelli, Gianluca Valentini, "CHEMICAL SYNTHESIS OF I-124BETA CIT IODINE-124 [2-BETA-CARBOMETHOXY-3BETA- (4. -IODOPHENYL) -TROPANE] FOR PET INVESTIGATIONS AND FOR RADIOTHERAPY." U.S. Patent US20100249416, issued September 30, 2010.
US20100249416- General References
- Not Available
- External Links
- PubChem Compound
- 11575
- PubChem Substance
- 46507103
- ChemSpider
- 11087
- ChEMBL
- CHEMBL116296
- HET
- PIH
- PDB Entries
- 1f9o / 1uo4 / 1uo5 / 3dn4 / 3dna
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 0.145 mg/mL ALOGPS logP 3 ALOGPS logP 2.9 ChemAxon logS -3.2 ALOGPS Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 0 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 0 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 39.42 m3·mol-1 ChemAxon Polarizability 14.22 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 + 0.9806 Caco-2 permeable + 0.8629 P-glycoprotein substrate Non-substrate 0.8387 P-glycoprotein inhibitor I Non-inhibitor 0.973 P-glycoprotein inhibitor II Non-inhibitor 0.9922 Renal organic cation transporter Non-inhibitor 0.8677 CYP450 2C9 substrate Non-substrate 0.8498 CYP450 2D6 substrate Non-substrate 0.8491 CYP450 3A4 substrate Non-substrate 0.782 CYP450 1A2 substrate Inhibitor 0.7287 CYP450 2C9 inhibitor Non-inhibitor 0.8141 CYP450 2D6 inhibitor Non-inhibitor 0.9123 CYP450 2C19 inhibitor Non-inhibitor 0.7525 CYP450 3A4 inhibitor Non-inhibitor 0.9086 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7412 Ames test Non AMES toxic 0.9447 Carcinogenicity Non-carcinogens 0.6129 Biodegradation Not ready biodegradable 0.9362 Rat acute toxicity 2.0986 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9303 hERG inhibition (predictor II) Non-inhibitor 0.9551
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-0ufr-9050000000-600daa784c7ec5f6720e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Iodobenzenes
- Alternative Parents
- Aryl iodides / Organoiodides / Hydrocarbon derivatives
- Substituents
- Iodobenzene / Aryl iodide / Aryl halide / Hydrocarbon derivative / Organoiodide / Organohalogen compound / Aromatic homomonocyclic compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Targets
- Kind
- Protein
- Organism
- Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Probable endoglucanase involved in the degradation of cellulose or related beta-glucans.
- Gene Name
- celCCF
- Uniprot ID
- P37698
- Uniprot Name
- Endoglucanase F
- Molecular Weight
- 80543.885 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on December 02, 2019 06:08