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Basic Information
Basic Information
Structure Compound Image
ID TCMI04729
Ingredient name Bis[(e)-2-butenyl] disulfide
Formula C8H14S2
PubChem CID 12653397
InChIKey GULJDEUVIOGSJR-GGWOSOGESA-N
IUPAC name (E)-1-[[(E)-but-2-enyl]disulfanyl]but-2-ene
Canonical SMILES CC=CCSSCC=CC
Isomeric SMILES C/C=C/CSSC/C=C/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 174.32 Volume 178.669 Density 0.974
nHA 0 nHD 0 nRot 5
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.994 fChar 0 nRig 2
Flexibility 2.5 Stereo Centers 0 TPSA 0
logS -4.0 logP logD 3.0
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) 174.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.355
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.102 DILI 0.032
AMES 0.013 Rat Oral Acute Toxicity 0.007 FDAMDD 0.74
Skin Sensitization 0.956 Carcinogencity 0.124 Eye Corrosion 0.99
Eye Irritation 0.994 Respiratory Toxicity 0.186 Bioconcentration Factors 3.378
IGC50 3.995 LC50FM LC50DM 6.299
NR-AR 0.001 NR-AR-LBD 0.054 NR-AhR 0.011
NR-Aromatase 0.022 NR-ER 0.131 NR-ER-LBD 0.112
NR-PPAR-gamma 0.053 SR-ARE 0.893 SR-ATAD5 0.01
SR-HSE 0.886 SR-MMP 0.067
Basic Information
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