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Basic Information
Structure
ID
TCMI33166
Ingredient name
Santene
Formula
C9H14
PubChem CID
10720
InChIKey
LSIXBBPOJBJQHN-UHFFFAOYSA-N
IUPAC name
2,3-dimethylbicyclo[2.2.1]hept-2-ene
Canonical SMILES
CC1=C(C2CCC1C2)C
Isomeric SMILES
CC1=C(C2CCC1C2)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
122.21
Volume
144.471
Density
0.845
nHA
0
nHD
0
nRot
0
nRing
2
MaxRing
6
nHet
0
Eye Irritation
0.977
fChar
0
nRig
8
Flexibility
0
Stereo Centers
2
TPSA
0
logS
-4.0
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)
122.21
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
:
0.433
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.038
H-HT
0.254
DILI
0.071
AMES
0.009
Rat Oral Acute Toxicity
0.035
FDAMDD
0.089
Skin Sensitization
0.32
Carcinogencity
0.334
Eye Corrosion
0.9
Eye Irritation
0.977
Respiratory Toxicity
0.764
Bioconcentration Factors
2.408
IGC50
2.94
LC50FM
LC50DM
4.666
NR-AR
0.008
NR-AR-LBD
0.003
NR-AhR
0.007
NR-Aromatase
0.004
NR-ER
0.201
NR-ER-LBD
0.573
NR-PPAR-gamma
0.004
SR-ARE
0.02
SR-ATAD5
0.005
SR-HSE
0.23
SR-MMP
0.142
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00891
Adult Lymphoma
1.7960634130e-02
TCMD04451
Childhood Lymphoma
1.8113984104e-02
TCMD22214
Squamous cell carcinoma of the head and neck
2.8644786622e-02
TCMD14258
Malignant tumor of cervix
3.7314241168e-02
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