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Basic Information
Structure
ID
TCMI17864
Ingredient name
4-(Dimethylamino)azobenzene
Formula
C14H15N3
PubChem CID
6053
InChIKey
JCYPECIVGRXBMO-FOCLMDBBSA-N
IUPAC name
N,N-dimethyl-4-phenyldiazenylaniline
Canonical SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
Isomeric SMILES
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
225.295
Volume
248.122
Density
0.907
nHA
3
nHD
0
nRot
3
nRing
2
MaxRing
6
nHet
3
Eye Irritation
0.994
fChar
0
nRig
13
Flexibility
0.231
Stereo Centers
0
TPSA
27.96
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
225.295
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.72
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.06
H-HT
0.704
DILI
0.977
AMES
0.807
Rat Oral Acute Toxicity
0.072
FDAMDD
0.141
Skin Sensitization
0.94
Carcinogencity
0.949
Eye Corrosion
0.986
Eye Irritation
0.994
Respiratory Toxicity
0.982
Bioconcentration Factors
2.407
IGC50
4.396
LC50FM
LC50DM
4.152
NR-AR
0.552
NR-AR-LBD
0.319
NR-AhR
0.982
NR-Aromatase
0.892
NR-ER
0.94
NR-ER-LBD
0.806
NR-PPAR-gamma
0.02
SR-ARE
0.933
SR-ATAD5
0.933
SR-HSE
0.586
SR-MMP
0.92
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21383
Severe Dengue
1.0014389885e-02
TCMD08391
Factor VII Deficiency
1.0129944014e-07
TCMD10235
Hemorrhoids
1.0189253451e-03
TCMD16078
Nagana
1.0189253451e-03
TCMD17745
ovarian epithelial cancer
1.0260785782e-04
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