NAV

2-Iodobenzylthio Group

Identification

Generic Name
2-Iodobenzylthio Group
DrugBank Accession Number
DB03630
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 250.1
Monoisotopic: 249.931314334
Chemical Formula
C7H7IS
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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 / Alkylthiols / Organoiodides / Hydrocarbon derivatives
Substituents
Alkylthiol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Hydrocarbon derivative / Iodobenzene / Organohalogen compound / Organoiodide / Organosulfur compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KVYARXTXGITUCU-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
IUPAC Name
(2-iodophenyl)methanethiol
SMILES
SCC1=CC=CC=C1I

References

General References
Not Available
PubChem Compound
444808
PubChem Substance
46505153
ChemSpider
392624
ZINC
ZINC000012503791
PDBe Ligand
IBZ
PDB Entries
1cel

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 Solubility0.028 mg/mLALOGPS
logP3.72ALOGPS
logP3.39Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity52.26 m3·mol-1Chemaxon
Polarizability18.99 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9864
Blood Brain Barrier+0.9872
Caco-2 permeable+0.776
P-glycoprotein substrateNon-substrate0.8529
P-glycoprotein inhibitor INon-inhibitor0.8874
P-glycoprotein inhibitor IINon-inhibitor0.9852
Renal organic cation transporterNon-inhibitor0.8147
CYP450 2C9 substrateNon-substrate0.8305
CYP450 2D6 substrateNon-substrate0.8073
CYP450 3A4 substrateNon-substrate0.7677
CYP450 1A2 substrateInhibitor0.9296
CYP450 2C9 inhibitorInhibitor0.6631
CYP450 2D6 inhibitorNon-inhibitor0.8721
CYP450 2C19 inhibitorInhibitor0.742
CYP450 3A4 inhibitorNon-inhibitor0.6818
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7096
Ames testNon AMES toxic0.8927
CarcinogenicityNon-carcinogens0.6529
BiodegradationNot ready biodegradable0.9911
Rat acute toxicity2.4579 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.907
hERG inhibition (predictor II)Non-inhibitor0.9074
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-MSsplash10-014i-2590000000-435f0dcb4509f0e9ccb5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-38adefaf44e9940b4362
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-0970000000-d8960620eef9f2bd8e55
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-c08b965a5509c988fce9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-928a7e8876574f1371b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-4970000000-1b19dab2b0d651633b54
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-26e306aa25fa7650517f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.61258
predicted
DeepCCS 1.0 (2019)
[M+H]+133.28882
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.02971
predicted
DeepCCS 1.0 (2019)

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