Iodophenyl

Identification

Name
Iodophenyl
Accession Number
DB02252  (EXPT02599)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
TargetActionsOrganism
UEndoglucanase FNot AvailableClostridium 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
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

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 Solubility0.145 mg/mLALOGPS
logP3ALOGPS
logP2.9ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.42 m3·mol-1ChemAxon
Polarizability14.22 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+0.9806
Caco-2 permeable+0.8629
P-glycoprotein substrateNon-substrate0.8387
P-glycoprotein inhibitor INon-inhibitor0.973
P-glycoprotein inhibitor IINon-inhibitor0.9922
Renal organic cation transporterNon-inhibitor0.8677
CYP450 2C9 substrateNon-substrate0.8498
CYP450 2D6 substrateNon-substrate0.8491
CYP450 3A4 substrateNon-substrate0.782
CYP450 1A2 substrateInhibitor0.7287
CYP450 2C9 inhibitorNon-inhibitor0.8141
CYP450 2D6 inhibitorNon-inhibitor0.9123
CYP450 2C19 inhibitorNon-inhibitor0.7525
CYP450 3A4 inhibitorNon-inhibitor0.9086
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7412
Ames testNon AMES toxic0.9447
CarcinogenicityNon-carcinogens0.6129
BiodegradationNot ready biodegradable0.9362
Rat acute toxicity2.0986 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9303
hERG inhibition (predictor II)Non-inhibitor0.9551
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0ufr-9050000000-600daa784c7ec5f6720e
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

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
  1. 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]
  2. 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 October 01, 2018 13:16