2-Pyridinethiol

Identification

Name
2-Pyridinethiol
Accession Number
DB03329  (EXPT02724)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
EE982KT952
CAS number
Not Available
Weight
Average: 111.165
Monoisotopic: 111.014269855
Chemical Formula
C5H5NS
InChI Key
WHMDPDGBKYUEMW-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
IUPAC Name
pyridine-2-thiol
SMILES
SC1=CC=CC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin BNot AvailableHuman
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

General References
Not Available
External Links
PubChem Compound
2723698
PubChem Substance
46507759
ChemSpider
2005897
ChEBI
45223
ChEMBL
CHEMBL1235541
HET
PYS
PDB Entries
1cte / 2ipp

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 Solubility3.37 mg/mLALOGPS
logP1.24ALOGPS
logP1.44ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.64ChemAxon
pKa (Strongest Basic)0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.89 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.22 m3·mol-1ChemAxon
Polarizability11.34 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9131
Blood Brain Barrier+0.9808
Caco-2 permeable+0.7714
P-glycoprotein substrateNon-substrate0.8826
P-glycoprotein inhibitor INon-inhibitor0.9694
P-glycoprotein inhibitor IINon-inhibitor0.9955
Renal organic cation transporterNon-inhibitor0.824
CYP450 2C9 substrateNon-substrate0.8427
CYP450 2D6 substrateNon-substrate0.8467
CYP450 3A4 substrateNon-substrate0.8162
CYP450 1A2 substrateInhibitor0.7988
CYP450 2C9 inhibitorInhibitor0.6068
CYP450 2D6 inhibitorNon-inhibitor0.7971
CYP450 2C19 inhibitorInhibitor0.7987
CYP450 3A4 inhibitorNon-inhibitor0.9619
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5505
Ames testNon AMES toxic0.8857
CarcinogenicityNon-carcinogens0.8957
BiodegradationNot ready biodegradable0.8138
Rat acute toxicity2.5378 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9873
hERG inhibition (predictor II)Non-inhibitor0.9488
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
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 dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Hydropyridines
Direct Parent
Dihydropyridines
Alternative Parents
Thiolactams / Heteroaromatic compounds / Azacyclic compounds / Organosulfur compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Dihydropyridine / Heteroaromatic compound / Thiolactam / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organosulfur compound / Organonitrogen compound / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aryl thiol, pyridines (CHEBI:45223)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name
CTSB
Uniprot ID
P07858
Uniprot Name
Cathepsin B
Molecular Weight
37821.35 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:33