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Basic Information
Structure
ID
TCMI17054
Ingredient name
Anthraquinone
Formula
C14H8O2
PubChem CID
6780
InChIKey
RZVHIXYEVGDQDX-UHFFFAOYSA-N
IUPAC name
anthracene-9,10-dione
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Isomeric SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
208.05
Volume
221.52
Density
0.939
nHA
2
nHD
0
nRot
0
nRing
3
MaxRing
14
nHet
2
Eye Irritation
0.986
fChar
0
nRig
18
Flexibility
0
Stereo Centers
0
TPSA
34.14
logS
-5.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
208.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.568
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.041
H-HT
0.077
DILI
0.855
AMES
0.734
Rat Oral Acute Toxicity
0.134
FDAMDD
0.375
Skin Sensitization
0.142
Carcinogencity
0.901
Eye Corrosion
0.004
Eye Irritation
0.986
Respiratory Toxicity
0.043
Bioconcentration Factors
2.058
IGC50
4.985
LC50FM
LC50DM
6.413
NR-AR
0.666
NR-AR-LBD
0.097
NR-AhR
0.941
NR-Aromatase
0.426
NR-ER
0.933
NR-ER-LBD
0.684
NR-PPAR-gamma
0.012
SR-ARE
0.808
SR-ATAD5
0.886
SR-HSE
0.003
SR-MMP
0.797
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00924
Adult Rhabdomyosarcoma
1.0104652893e-02
TCMD15831
Mycoses
1.0170012169e-02
TCMD08157
Esophageal Neoplasms
1.0173565977e-02
TCMD08689
Febrile Neutropenia
1.0238019442e-02
TCMD02732
Benign Prostatic Hyperplasia
1.0271396724e-02
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