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Basic Information
Structure
ID
TCMI10092
Ingredient name
3-Ethylpyridine
Formula
C7H9N
PubChem CID
10823
InChIKey
MFEIKQPHQINPRI-UHFFFAOYSA-N
IUPAC name
3-ethylpyridine
Canonical SMILES
CCC1=CN=CC=C1
Isomeric SMILES
CCC1=CN=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
107.156
Volume
124.159
Density
0.862
nHA
1
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.99
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
0
TPSA
12.89
logS
0.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
107.156
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
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
:
0.531
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.048
H-HT
0.048
DILI
0.376
AMES
0.009
Rat Oral Acute Toxicity
0.716
FDAMDD
0.051
Skin Sensitization
0.922
Carcinogencity
0.338
Eye Corrosion
0.957
Eye Irritation
0.99
Respiratory Toxicity
0.645
Bioconcentration Factors
0.991
IGC50
2.458
LC50FM
LC50DM
3.027
NR-AR
0.02
NR-AR-LBD
0.003
NR-AhR
0.031
NR-Aromatase
0.089
NR-ER
0.084
NR-ER-LBD
0.007
NR-PPAR-gamma
0.003
SR-ARE
0.02
SR-ATAD5
0.009
SR-HSE
0.414
SR-MMP
0.014
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00887
Adult Liposarcoma
1.0138744469e-02
TCMD12663
Juvenile psoriatic arthritis
1.0138744469e-02
TCMD19012
Polycystic Ovary Syndrome
1.0138744469e-02
TCMD07484
Embryonal Rhabdomyosarcoma
1.0421900017e-02
TCMD04448
Childhood Liposarcoma
1.0564793381e-02
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