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Basic Information
Structure
ID
TCMI20902
Ingredient name
Cyanogen chloride
Formula
CClN
PubChem CID
10477
InChIKey
QPJDMGCKMHUXFD-UHFFFAOYSA-N
IUPAC name
carbononitridic chloride
Canonical SMILES
C(#N)Cl
Isomeric SMILES
C(#N)Cl
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
61.47
Volume
46.787
Density
1.303
nHA
1
nHD
0
nRot
0
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.994
fChar
0
nRig
1
Flexibility
0
Stereo Centers
0
TPSA
23.79
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)
61.47
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
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
:
0.405
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.064
DILI
0.498
AMES
0.039
Rat Oral Acute Toxicity
0.98
FDAMDD
0.051
Skin Sensitization
0.922
Carcinogencity
0.651
Eye Corrosion
0.997
Eye Irritation
0.994
Respiratory Toxicity
0.991
Bioconcentration Factors
0.493
IGC50
2.793
LC50FM
LC50DM
3.433
NR-AR
0.013
NR-AR-LBD
0.004
NR-AhR
0.02
NR-Aromatase
0.007
NR-ER
0.045
NR-ER-LBD
0.005
NR-PPAR-gamma
0.003
SR-ARE
0.015
SR-ATAD5
0.005
SR-HSE
0.051
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11499
idiopathic epilepsy
1.0035627771e-04
TCMD06418
Dental Pulp Exposure
1.0096192933e-06
TCMD12491
Isolated Elevated Serum Creatine Phosphokinase Levels
1.0699233411e-02
TCMD13926
Macular dystrophy
1.0699233411e-02
TCMD16968
Non-Specific Early-Onset Epileptic Encephalopathy
1.0699233411e-02
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