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Basic Information
Structure
ID
TCMI20869
Ingredient name
Cyanide ion
Formula
CN
PubChem CID
5975
InChIKey
XFXPMWWXUTWYJX-UHFFFAOYSA-N
IUPAC name
cyanide
Canonical SMILES
[C-]#N
Isomeric SMILES
[C-]#N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
26.019
Volume
30.258
Density
0.859
nHA
1
nHD
0
nRot
0
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.996
fChar
-1
nRig
1
Flexibility
0
Stereo Centers
0
TPSA
23.79
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)
26.019
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
:
0.344
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.012
H-HT
0.739
DILI
0.366
AMES
0.102
Rat Oral Acute Toxicity
0.989
FDAMDD
0.093
Skin Sensitization
0.647
Carcinogencity
0.914
Eye Corrosion
0.995
Eye Irritation
0.996
Respiratory Toxicity
0.986
Bioconcentration Factors
0.302
IGC50
1.424
LC50FM
LC50DM
1.368
NR-AR
0.03
NR-AR-LBD
0.018
NR-AhR
0.019
NR-Aromatase
0.007
NR-ER
0.062
NR-ER-LBD
0.011
NR-PPAR-gamma
0.004
SR-ARE
0.022
SR-ATAD5
0.013
SR-HSE
0.017
SR-MMP
0.004
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00752
ADHF
1.0000922808e-02
TCMD04032
Central retinal vein occlusion
1.0000922808e-02
TCMD22255
Stage 4S neuroblastoma
1.0000922808e-02
TCMD10615
High-Risk Neuroblastoma
1.0025822417e-02
TCMD01479
Anaplasia
1.0034971572e-03
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