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Basic Information
Structure
ID
TCMI04573
Ingredient name
1-Methylsulfanyl-1-(prop-1-enyldisulfanyl)propane
Formula
C7H14S3
PubChem CID
5319790
InChIKey
IBBCARUEUHCYHK-UHFFFAOYSA-N
IUPAC name
1-methylsulfanyl-1-(prop-1-enyldisulfanyl)propane
Canonical SMILES
CCC(SC)SSC=CC
Isomeric SMILES
CCC(SC)SSC=CC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
194.4
Volume
182.519
Density
1.063
nHA
0
nHD
0
nRot
5
nRing
0
MaxRing
0
nHet
3
Eye Irritation
0.983
fChar
0
nRig
1
Flexibility
5
Stereo Centers
1
TPSA
0
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
194.4
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
:
0.479
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.002
H-HT
0.034
DILI
0.963
AMES
0.05
Rat Oral Acute Toxicity
0.151
FDAMDD
0.078
Skin Sensitization
0.935
Carcinogencity
0.256
Eye Corrosion
0.345
Eye Irritation
0.983
Respiratory Toxicity
0.945
Bioconcentration Factors
1.476
IGC50
3.847
LC50FM
LC50DM
5.822
NR-AR
0.002
NR-AR-LBD
0.004
NR-AhR
0.136
NR-Aromatase
0.062
NR-ER
0.077
NR-ER-LBD
0.004
NR-PPAR-gamma
0.004
SR-ARE
0.217
SR-ATAD5
0.004
SR-HSE
0.373
SR-MMP
0.05
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09589
Global developmental delay
1.0094243095e-02
TCMD00089
Abetalipoproteinemia
1.0521453360e-02
TCMD15316
mixed gliomas
1.0521453360e-02
TCMD08304
Extraskeletal Myxoid Chondrosarcoma
1.0791780802e-02
TCMD05119
Cockayne Syndrome, Type I
1.1341613148e-02
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