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Identification
Name2-Pyridinethiol
Accession NumberDB03329  (EXPT02724)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS numberNot Available
WeightAverage: 111.165
Monoisotopic: 111.014269855
Chemical FormulaC5H5NS
InChI KeyWHMDPDGBKYUEMW-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassNot Available
Direct parentPyridines and Derivatives
Alternative parentsPolyamines; Thiols
Substituentspolyamine; arylthiol; organonitrogen compound
Classification descriptionThis compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9131
Blood Brain Barrier + 0.9808
Caco-2 permeable + 0.7714
P-glycoprotein substrate Non-substrate 0.8826
P-glycoprotein inhibitor I Non-inhibitor 0.9694
P-glycoprotein inhibitor II Non-inhibitor 0.9955
Renal organic cation transporter Non-inhibitor 0.824
CYP450 2C9 substrate Non-substrate 0.8427
CYP450 2D6 substrate Non-substrate 0.8467
CYP450 3A4 substrate Non-substrate 0.8162
CYP450 1A2 substrate Inhibitor 0.7988
CYP450 2C9 substrate Inhibitor 0.6068
CYP450 2D6 substrate Non-inhibitor 0.7971
CYP450 2C19 substrate Inhibitor 0.7987
CYP450 3A4 substrate Non-inhibitor 0.9619
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5505
Ames test Non AMES toxic 0.8857
Carcinogenicity Non-carcinogens 0.8957
Biodegradation Not ready biodegradable 0.8138
Rat acute toxicity 2.5378 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9873
hERG inhibition (predictor II) Non-inhibitor 0.9488
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.37ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2723698
PubChem Substance46507759
ChEBI45223
ChEMBL
HETPYS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cathepsin B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cathepsin B P07858 Details

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
  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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21