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Basic Information
Structure
ID
TCMI08442
Ingredient name
2-Propylthiophene
Formula
C7H10S
PubChem CID
73771
InChIKey
BTXIJTYYMLCUHI-UHFFFAOYSA-N
IUPAC name
2-propylthiophene
Canonical SMILES
CCCC1=CC=CS1
Isomeric SMILES
CCCC1=CC=CS1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
126.22
Volume
134.308
Density
0.939
nHA
0
nHD
0
nRot
2
nRing
1
MaxRing
5
nHet
1
Eye Irritation
0.994
fChar
0
nRig
5
Flexibility
0.4
Stereo Centers
0
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)
126.22
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.571
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.047
H-HT
0.037
DILI
0.173
AMES
0.015
Rat Oral Acute Toxicity
0.05
FDAMDD
0.019
Skin Sensitization
0.408
Carcinogencity
0.131
Eye Corrosion
0.983
Eye Irritation
0.994
Respiratory Toxicity
0.231
Bioconcentration Factors
1.702
IGC50
3.347
LC50FM
LC50DM
3.786
NR-AR
0.005
NR-AR-LBD
0.003
NR-AhR
0.006
NR-Aromatase
0.007
NR-ER
0.77
NR-ER-LBD
0.018
NR-PPAR-gamma
0.157
SR-ARE
0.036
SR-ATAD5
0.058
SR-HSE
0.222
SR-MMP
0.045
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13211
Leukemia, Myeloid
1.0007125045e-02
TCMD17065
Nose Neoplasms
1.0034794507e-02
TCMD13984
Malaria, Falciparum
1.0035597973e-04
TCMD21678
Sleep Wake Disorders
1.0065164137e-02
TCMD22486
Stroke
1.0065164137e-02
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