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Basic Information
Structure
ID
TCMI29583
Ingredient name
N-Phenyl-1-naphthylamine
Formula
C16H13N
PubChem CID
7013
InChIKey
XQVWYOYUZDUNRW-UHFFFAOYSA-N
IUPAC name
N-phenylnaphthalen-1-amine
Canonical SMILES
C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32
Isomeric SMILES
C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
219.287
Volume
249.528
Density
0.878
nHA
1
nHD
1
nRot
2
nRing
3
MaxRing
10
nHet
1
Eye Irritation
0.982
fChar
0
nRig
17
Flexibility
0.118
Stereo Centers
0
TPSA
12.03
logS
-6.0
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)
219.287
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.665
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.138
H-HT
0.522
DILI
0.959
AMES
0.635
Rat Oral Acute Toxicity
0.217
FDAMDD
0.458
Skin Sensitization
0.951
Carcinogencity
0.705
Eye Corrosion
0.261
Eye Irritation
0.982
Respiratory Toxicity
0.747
Bioconcentration Factors
2.784
IGC50
4.663
LC50FM
LC50DM
5.279
NR-AR
0.023
NR-AR-LBD
0.02
NR-AhR
0.932
NR-Aromatase
0.872
NR-ER
0.893
NR-ER-LBD
0.507
NR-PPAR-gamma
0.015
SR-ARE
0.786
SR-ATAD5
0.263
SR-HSE
0.277
SR-MMP
0.932
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20914
Sandhoff Disease
1.0174586158e-02
TCMD15145
MITOCHONDRIAL COMPLEX I DEFICIENCY
1.2460283612e-02
TCMD12688
Kanzaki Disease
1.3417128584e-03
TCMD15147
Mitochondrial Complex I Deficiency, Nuclear Type 1
1.4948157694e-02
TCMD19618
Prostatic Diseases
1.5364900494e-02
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