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Basic Information
Structure
ID
TCMI03552
Ingredient name
1,3,5,7-Cyclooctatetraene (stabilized with HQ)
Formula
C8H8
PubChem CID
12011299
InChIKey
KDUIUFJBNGTBMD-BONZMOEMSA-N
IUPAC name
cyclooctatetraene
Canonical SMILES
C1=CC=CC=CC=C1
Isomeric SMILES
C1=C/C=C\C=C/C=C1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
104.152
Volume
127.822
Density
0.814
nHA
0
nHD
0
nRot
0
nRing
1
MaxRing
8
nHet
0
Eye Irritation
0.946
fChar
0
nRig
8
Flexibility
0
Stereo Centers
0
TPSA
0
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
104.152
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
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
:
0.442
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.189
H-HT
0.966
DILI
0.966
AMES
0.913
Rat Oral Acute Toxicity
0.95
FDAMDD
0.995
Skin Sensitization
0.964
Carcinogencity
0.057
Eye Corrosion
0.972
Eye Irritation
0.946
Respiratory Toxicity
0.974
Bioconcentration Factors
0.522
IGC50
4.486
LC50FM
LC50DM
5.925
NR-AR
0
NR-AR-LBD
0.001
NR-AhR
0
NR-Aromatase
0
NR-ER
0.004
NR-ER-LBD
0.004
NR-PPAR-gamma
0
SR-ARE
0.98
SR-ATAD5
0.001
SR-HSE
0
SR-MMP
0
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00935
Adult Synovial Sarcoma
1.0338139117e-02
TCMD04491
Childhood Synovial Sarcoma
1.0338139117e-02
TCMD14194
Malignant neoplasm of stomach
1.0499238074e-02
TCMD02762
beta Thalassemia
1.1927898715e-02
TCMD02225
Atypical Lipoma
1.2703906137e-03
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