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Basic Information
Structure
ID
TCMI34869
Ingredient name
Thiophene
Formula
C4H4S
PubChem CID
8030
InChIKey
YTPLMLYBLZKORZ-UHFFFAOYSA-N
IUPAC name
thiophene
Canonical SMILES
C1=CSC=C1
Isomeric SMILES
C1=CSC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
84.14
Volume
82.42
Density
1.019
nHA
0
nHD
0
nRot
0
nRing
1
MaxRing
5
nHet
1
Eye Irritation
0.996
fChar
0
nRig
5
Flexibility
0
Stereo Centers
0
TPSA
0
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
84.14
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.449
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.084
DILI
0.324
AMES
0.053
Rat Oral Acute Toxicity
0.031
FDAMDD
0.022
Skin Sensitization
0.816
Carcinogencity
0.029
Eye Corrosion
0.992
Eye Irritation
0.996
Respiratory Toxicity
0.697
Bioconcentration Factors
0.667
IGC50
2.372
LC50FM
LC50DM
2.851
NR-AR
0.002
NR-AR-LBD
0.002
NR-AhR
0.02
NR-Aromatase
0.006
NR-ER
0.87
NR-ER-LBD
0.01
NR-PPAR-gamma
0.515
SR-ARE
0.023
SR-ATAD5
0.022
SR-HSE
0.328
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11170
Hyperuricemia
1.0005547431e-02
TCMD21535
Signs and Symptoms, Digestive
1.0005547431e-02
TCMD22606
Sudden Infant Death
1.0005547431e-02
TCMD11873
Infant, Newborn, Diseases
1.0056054912e-02
TCMD07912
Epilepsy, Rolandic
1.0066171668e-02
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