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Basic Information
Structure
ID
TCMI10433
Ingredient name
3-Methylpyridine
Formula
C6H7N
PubChem CID
7970
InChIKey
ITQTTZVARXURQS-UHFFFAOYSA-N
IUPAC name
3-methylpyridine
Canonical SMILES
CC1=CN=CC=C1
Isomeric SMILES
CC1=CN=CC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
93.129
Volume
106.863
Density
0.871
nHA
1
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.994
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
12.89
logS
1.0
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)
93.129
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.472
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.12
DILI
0.527
AMES
0.015
Rat Oral Acute Toxicity
0.827
FDAMDD
0.029
Skin Sensitization
0.919
Carcinogencity
0.372
Eye Corrosion
0.979
Eye Irritation
0.994
Respiratory Toxicity
0.629
Bioconcentration Factors
0.762
IGC50
2.248
LC50FM
LC50DM
2.647
NR-AR
0.009
NR-AR-LBD
0.002
NR-AhR
0.034
NR-Aromatase
0.018
NR-ER
0.085
NR-ER-LBD
0.004
NR-PPAR-gamma
0.002
SR-ARE
0.017
SR-ATAD5
0.011
SR-HSE
0.343
SR-MMP
0.01
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06680
Diabetes
1.0018943916e-02
TCMD11596
Immune Complex Diseases
1.0029178644e-03
TCMD09144
Furunculosis
1.0032467827e-03
TCMD11259
Hypogonadism
1.0040310348e-02
TCMD06485
Dermatitis, Photoallergic
1.0056095268e-03
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