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Basic Information
Structure
ID
TCMI07122
Ingredient name
2-Decenylsuccinic anhydride
Formula
C14H22O3
PubChem CID
5362666
InChIKey
GDXGTHFUAURIFL-CMDGGOBGSA-N
IUPAC name
3-[(E)-dec-2-enyl]oxolane-2,5-dione
Canonical SMILES
CCCCCCCC=CCC1CC(=O)OC1=O
Isomeric SMILES
CCCCCCC/C=C/CC1CC(=O)OC1=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
238.327
Volume
260.605
Density
0.914
nHA
3
nHD
0
nRot
8
nRing
1
MaxRing
5
nHet
3
Eye Irritation
0.989
fChar
0
nRig
8
Flexibility
1
Stereo Centers
1
TPSA
43.37
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
238.327
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.282
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.042
DILI
0.033
AMES
0.007
Rat Oral Acute Toxicity
0.018
FDAMDD
0.114
Skin Sensitization
0.971
Carcinogencity
0.603
Eye Corrosion
0.998
Eye Irritation
0.989
Respiratory Toxicity
0.442
Bioconcentration Factors
0.486
IGC50
4.554
LC50FM
LC50DM
5.391
NR-AR
0.027
NR-AR-LBD
0.004
NR-AhR
0.008
NR-Aromatase
0.031
NR-ER
0.097
NR-ER-LBD
0.012
NR-PPAR-gamma
0.562
SR-ARE
0.215
SR-ATAD5
0.006
SR-HSE
0.696
SR-MMP
0.024
Related Targets
Related Chinese Medicinal Materials
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ID
Disease
P_value
TCMD02732
Benign Prostatic Hyperplasia
1.0006197046e-03
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1.0013096999e-02
TCMD00784
adrenal hyperplasia, congenital
1.0027218613e-02
TCMD08827
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1.0027218613e-02
TCMD14112
Malignant mesothelioma
1.0086897215e-03
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