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Basic Information
Structure
ID
TCMI03469
Ingredient name
Acenaphthene
Formula
C12H10
PubChem CID
6734
InChIKey
CWRYPZZKDGJXCA-UHFFFAOYSA-N
IUPAC name
1,2-dihydroacenaphthylene
Canonical SMILES
C1CC2=CC=CC3=C2C1=CC=C3
Isomeric SMILES
C1CC2=CC=CC3=C2C1=CC=C3
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
154.212
Volume
177.257
Density
0.869
nHA
0
nHD
0
nRot
0
nRing
3
MaxRing
11
nHet
0
Eye Irritation
0.987
fChar
0
nRig
14
Flexibility
0
Stereo Centers
0
TPSA
0
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)
154.212
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.547
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.066
H-HT
0.097
DILI
0.098
AMES
0.763
Rat Oral Acute Toxicity
0.096
FDAMDD
0.571
Skin Sensitization
0.925
Carcinogencity
0.884
Eye Corrosion
0.114
Eye Irritation
0.987
Respiratory Toxicity
0.701
Bioconcentration Factors
2.787
IGC50
4.283
LC50FM
LC50DM
5.554
NR-AR
0.007
NR-AR-LBD
0.01
NR-AhR
0.917
NR-Aromatase
0.048
NR-ER
0.379
NR-ER-LBD
0.665
NR-PPAR-gamma
0.953
SR-ARE
0.347
SR-ATAD5
0.025
SR-HSE
0.357
SR-MMP
0.59
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01699
Anthracosilicosis
1.0275849898e-02
TCMD00649
Adenocarcinoma of lung (disorder)
1.0451270607e-02
TCMD10682
HIV-associated neurocognitive disorder
1.0504624019e-05
TCMD12664
Juvenile rheumatoid arthritis
1.1125844322e-03
TCMD16044
MYOTONIC DYSTROPHY 1
1.1309946556e-02
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