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Basic Information
Structure
ID
TCMI11438
Ingredient name
Isonicotinic acid
Formula
C6H5NO2
PubChem CID
5922
InChIKey
TWBYWOBDOCUKOW-UHFFFAOYSA-N
IUPAC name
pyridine-4-carboxylic acid
Canonical SMILES
C1=CN=CC=C1C(=O)O
Isomeric SMILES
C1=CN=CC=C1C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
123.111
Volume
121.807
Density
1.01
nHA
3
nHD
1
nRot
1
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.996
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
50.19
logS
-1.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
123.111
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.6
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.053
H-HT
0.237
DILI
0.974
AMES
0.026
Rat Oral Acute Toxicity
0.357
FDAMDD
0.007
Skin Sensitization
0.728
Carcinogencity
0.067
Eye Corrosion
0.058
Eye Irritation
0.996
Respiratory Toxicity
0.406
Bioconcentration Factors
0.197
IGC50
2.274
LC50FM
LC50DM
2.318
NR-AR
0.013
NR-AR-LBD
0.002
NR-AhR
0.009
NR-Aromatase
0.004
NR-ER
0.055
NR-ER-LBD
0.006
NR-PPAR-gamma
0.006
SR-ARE
0.023
SR-ATAD5
0.018
SR-HSE
0.016
SR-MMP
0.011
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19069
Polyp of large intestine
1.0240486669e-02
TCMD01132
Alcohol Use Disorder
1.0361398441e-02
TCMD16134
Nasopharyngitis
1.0644314641e-02
TCMD03371
Bulimia
1.0684174124e-02
TCMD13873
Macroangiopathy
1.0691548391e-03
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