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Basic Information
Structure
ID
TCMI17685
Ingredient name
Pyridine
Formula
C5H5N
PubChem CID
1049
InChIKey
JUJWROOIHBZHMG-UHFFFAOYSA-N
IUPAC name
pyridine
Canonical SMILES
C1=CC=NC=C1
Isomeric SMILES
C1=CC=NC=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
79.1
Volume
89.567
Density
0.882
nHA
1
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.997
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)
79.1
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
:
0.453
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.032
H-HT
0.053
DILI
0.748
AMES
0.069
Rat Oral Acute Toxicity
0.743
FDAMDD
0.02
Skin Sensitization
0.931
Carcinogencity
0.395
Eye Corrosion
0.985
Eye Irritation
0.997
Respiratory Toxicity
0.894
Bioconcentration Factors
0.647
IGC50
1.886
LC50FM
LC50DM
1.827
NR-AR
0.017
NR-AR-LBD
0.003
NR-AhR
0.035
NR-Aromatase
0.02
NR-ER
0.064
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.017
SR-ATAD5
0.017
SR-HSE
0.539
SR-MMP
0.011
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00903
Adult Nodular Lymphocyte Predominant Hodgkin Lymphoma
1.0003961627e-03
TCMD02213
Atypical depressive disorder
1.0003961627e-03
TCMD02718
Benign neoplasm of stomach
1.0003961627e-03
TCMD03440
Calciphylaxis
1.0003961627e-03
TCMD04467
Childhood Nodular Lymphocyte Predominant Hodgkin Lymphoma
1.0003961627e-03
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