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Basic Information
Structure
ID
TCMI03111
Ingredient name
Chrysanthenol
Formula
C10H16O
PubChem CID
527032
InChIKey
IRZWAJHUWGZMMT-UHFFFAOYSA-N
IUPAC name
2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
Canonical SMILES
CC1=CCC2C(C1C2(C)C)O
Isomeric SMILES
CC1=CCC2C(C1C2(C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
152.237
Volume
170.557
Density
0.892
nHA
1
nHD
1
nRot
0
nRing
3
MaxRing
0
nHet
1
Eye Irritation
0.213
fChar
0
nRig
8
Flexibility
0
Stereo Centers
3
TPSA
20.23
logS
-3.0
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)
152.237
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.526
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.212
DILI
0.044
AMES
0.006
Rat Oral Acute Toxicity
0.169
FDAMDD
0.089
Skin Sensitization
0.078
Carcinogencity
0.067
Eye Corrosion
0.054
Eye Irritation
0.213
Respiratory Toxicity
0.857
Bioconcentration Factors
1.841
IGC50
3.294
LC50FM
LC50DM
6.358
NR-AR
0.003
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.004
NR-ER
0.207
NR-ER-LBD
0.258
NR-PPAR-gamma
0.002
SR-ARE
0.016
SR-ATAD5
0.004
SR-HSE
0.092
SR-MMP
0.072
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06246
De Sanctis-Cacchione syndrome
1.5053947639e-08
TCMD14181
Malignant neoplasm of pancreas
4.4659110300e-02
TCMD17911
Pancreatic carcinoma
4.6388798769e-02
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