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Basic Information
Basic Information
Structure Compound Image
ID TCMI04725
Ingredient name 1-Propanethiol
Formula C3H8S
PubChem CID 7848
InChIKey SUVIGLJNEAMWEG-UHFFFAOYSA-N
IUPAC name propane-1-thiol
Canonical SMILES CCCS
Isomeric SMILES CCCS
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 76.16 Volume 78.953 Density 0.963
nHA 0 nHD 0 nRot 1
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.996 fChar 0 nRig 0
Flexibility inf Stereo Centers 0 TPSA 0
logS -2.0 logP logD 2.0
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) 76.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.447
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.145 DILI 0.174
AMES 0.367 Rat Oral Acute Toxicity 0.237 FDAMDD 0.03
Skin Sensitization 0.548 Carcinogencity 0.606 Eye Corrosion 0.983
Eye Irritation 0.996 Respiratory Toxicity 0.857 Bioconcentration Factors 1.346
IGC50 2.565 LC50FM LC50DM 4.755
NR-AR 0.005 NR-AR-LBD 0.003 NR-AhR 0.013
NR-Aromatase 0.004 NR-ER 0.092 NR-ER-LBD 0.004
NR-PPAR-gamma 0.002 SR-ARE 0.015 SR-ATAD5 0.008
SR-HSE 0.014 SR-MMP 0.004
Basic Information
Related Targets
Basic Information
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