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Basic Information
Structure
ID
TCMI07258
Ingredient name
Chrysanthenone
Formula
C10H14O
PubChem CID
442463
InChIKey
IECBDTGWSQNQID-UHFFFAOYSA-N
IUPAC name
2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
Canonical SMILES
CC1=CCC2C(=O)C1C2(C)C
Isomeric SMILES
CC1=CCC2C(=O)C1C2(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.221
Volume
167.921
Density
0.894
nHA
1
nHD
0
nRot
0
nRing
3
MaxRing
0
nHet
1
Eye Irritation
0.537
fChar
0
nRig
9
Flexibility
0
Stereo Centers
2
TPSA
17.07
logS
-2.0
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)
150.221
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
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
:
0.484
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.278
DILI
0.388
AMES
0.01
Rat Oral Acute Toxicity
0.574
FDAMDD
0.216
Skin Sensitization
0.238
Carcinogencity
0.042
Eye Corrosion
0.972
Eye Irritation
0.537
Respiratory Toxicity
0.954
Bioconcentration Factors
0.912
IGC50
4.38
LC50FM
LC50DM
6.929
NR-AR
0.002
NR-AR-LBD
0.003
NR-AhR
0.023
NR-Aromatase
0.008
NR-ER
0.052
NR-ER-LBD
0.125
NR-PPAR-gamma
0.329
SR-ARE
0.016
SR-ATAD5
0.005
SR-HSE
0.012
SR-MMP
0.327
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10383
Hereditary Diffuse Gastric Cancer
1.4497500112e-02
TCMD06246
De Sanctis-Cacchione syndrome
9.4392371460e-08
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