2-Iodobenzylthio Group
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Identification
- Generic Name
- 2-Iodobenzylthio Group
- DrugBank Accession Number
- DB03630
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.1
Monoisotopic: 249.931314334 - Chemical Formula
- C7H7IS
- Synonyms
- Not Available
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
- 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
- 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
- External Links
- PubChem Compound
- 444808
- PubChem Substance
- 46505153
- ChemSpider
- 392624
- ZINC
- ZINC000012503791
- PDBe Ligand
- IBZ
- PDB Entries
- 1cel
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 0.028 mg/mL ALOGPS logP 3.72 ALOGPS logP 3.39 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 9.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 52.26 m3·mol-1 Chemaxon Polarizability 18.99 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 + 0.9864 Blood Brain Barrier + 0.9872 Caco-2 permeable + 0.776 P-glycoprotein substrate Non-substrate 0.8529 P-glycoprotein inhibitor I Non-inhibitor 0.8874 P-glycoprotein inhibitor II Non-inhibitor 0.9852 Renal organic cation transporter Non-inhibitor 0.8147 CYP450 2C9 substrate Non-substrate 0.8305 CYP450 2D6 substrate Non-substrate 0.8073 CYP450 3A4 substrate Non-substrate 0.7677 CYP450 1A2 substrate Inhibitor 0.9296 CYP450 2C9 inhibitor Inhibitor 0.6631 CYP450 2D6 inhibitor Non-inhibitor 0.8721 CYP450 2C19 inhibitor Inhibitor 0.742 CYP450 3A4 inhibitor Non-inhibitor 0.6818 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7096 Ames test Non AMES toxic 0.8927 Carcinogenicity Non-carcinogens 0.6529 Biodegradation Not ready biodegradable 0.9911 Rat acute toxicity 2.4579 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.907 hERG inhibition (predictor II) Non-inhibitor 0.9074
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-2590000000-435f0dcb4509f0e9ccb5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-38adefaf44e9940b4362 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-0970000000-d8960620eef9f2bd8e55 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-c08b965a5509c988fce9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-928a7e8876574f1371b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-016u-4970000000-1b19dab2b0d651633b54 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-26e306aa25fa7650517f Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.61258 predictedDeepCCS 1.0 (2019) [M+H]+ 133.28882 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.02971 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52