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Basic Information
Structure
ID
TCMI23062
Ingredient name
Cyanogen
Formula
C2N2
PubChem CID
9999
InChIKey
JMANVNJQNLATNU-UHFFFAOYSA-N
IUPAC name
oxalonitrile
Canonical SMILES
C(#N)C#N
Isomeric SMILES
C(#N)C#N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
52.036
Volume
54.596
Density
0.953
nHA
2
nHD
0
nRot
0
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.997
fChar
0
nRig
2
Flexibility
0
Stereo Centers
0
TPSA
47.58
logS
0.0
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)
52.036
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.39
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.024
H-HT
0.936
DILI
0.229
AMES
0.13
Rat Oral Acute Toxicity
0.966
FDAMDD
0.034
Skin Sensitization
0.598
Carcinogencity
0.735
Eye Corrosion
0.995
Eye Irritation
0.997
Respiratory Toxicity
0.961
Bioconcentration Factors
0.414
IGC50
2.2
LC50FM
LC50DM
2.982
NR-AR
0.152
NR-AR-LBD
0.048
NR-AhR
0.008
NR-Aromatase
0.315
NR-ER
0.061
NR-ER-LBD
0.048
NR-PPAR-gamma
0.112
SR-ARE
0.03
SR-ATAD5
0.011
SR-HSE
0.014
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01129
Alcohol or Other Drugs use
1.0010470937e-03
TCMD01534
Anemia, Aplastic
1.0017719827e-04
TCMD23649
Undifferentiated carcinoma
1.0028066673e-02
TCMD04510
Chlamydia Infections
1.0036774012e-11
TCMD20676
retinopathy of prematurity
1.0049472264e-05
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