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Basic Information
Basic Information
Structure Compound Image
ID TCMI32973
Ingredient name 5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
Formula C7H7N3S
PubChem CID 3275400
InChIKey FEJYRDUSTRIFGY-UHFFFAOYSA-N
IUPAC name 5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
Canonical SMILES CC1=CC=CC2=NNC(=S)N12
Isomeric SMILES CC1=CC=CC2=NNC(=S)N12
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 165.21 Volume 153.469 Density 1.075
nHA 3 nHD 1 nRot 0
nRing 2 MaxRing 9 nHet 4
Eye Irritation 0.244 fChar 0 nRig 11
Flexibility 0 Stereo Centers 0 TPSA 33.09
logS -2.0 logP logD 1.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 165.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.603
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.002 H-HT 0.694 DILI 0.874
AMES 0.123 Rat Oral Acute Toxicity 0.054 FDAMDD 0.275
Skin Sensitization 0.094 Carcinogencity 0.914 Eye Corrosion 0.003
Eye Irritation 0.244 Respiratory Toxicity 0.927 Bioconcentration Factors 0.514
IGC50 2 LC50FM LC50DM 3.809
NR-AR 0.007 NR-AR-LBD 0.004 NR-AhR 0.014
NR-Aromatase 0.038 NR-ER 0.228 NR-ER-LBD 0.02
NR-PPAR-gamma 0.007 SR-ARE 0.056 SR-ATAD5 0.006
SR-HSE 0.002 SR-MMP 0.008
Basic Information
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