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Basic Information
Structure
ID
TCMI03781
Ingredient name
1,4-Naphthoquinone
Formula
C10H6O2
PubChem CID
8530
InChIKey
FRASJONUBLZVQX-UHFFFAOYSA-N
IUPAC name
naphthalene-1,4-dione
Canonical SMILES
C1=CC=C2C(=O)C=CC(=O)C2=C1
Isomeric SMILES
C1=CC=C2C(=O)C=CC(=O)C2=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
158.15
Volume
166.165
Density
0.951
nHA
2
nHD
0
nRot
0
nRing
2
MaxRing
10
nHet
2
Eye Irritation
0.994
fChar
0
nRig
13
Flexibility
0
Stereo Centers
0
TPSA
34.14
logS
-3.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
158.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.575
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.015
H-HT
0.405
DILI
0.595
AMES
0.831
Rat Oral Acute Toxicity
0.891
FDAMDD
0.853
Skin Sensitization
0.913
Carcinogencity
0.821
Eye Corrosion
0.451
Eye Irritation
0.994
Respiratory Toxicity
0.571
Bioconcentration Factors
1.64
IGC50
5.609
LC50FM
LC50DM
6.566
NR-AR
0.029
NR-AR-LBD
0.759
NR-AhR
0.956
NR-Aromatase
0.457
NR-ER
0.748
NR-ER-LBD
0.024
NR-PPAR-gamma
0.257
SR-ARE
0.956
SR-ATAD5
0.791
SR-HSE
0.908
SR-MMP
0.785
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04485
Childhood Rhabdomyosarcoma
1.0029874439e-05
TCMD00571
Acute respiratory distress
1.0046276918e-02
TCMD04413
Childhood Ependymoma
1.0046276918e-02
TCMD23300
Toxic Epidermal Necrolysis
1.0063433957e-12
TCMD07787
Epididymitis
1.0137577935e-02
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