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Basic Information
Structure
ID
TCMI14046
Ingredient name
Curdione
Formula
C15H24O2
PubChem CID
5362828
InChIKey
KDPFMRXIVDLQKX-WDZFZDKYSA-N
IUPAC name
(6Z)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
Canonical SMILES
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
Isomeric SMILES
CC1CC/C=C(\CC(=O)C(CC1=O)C(C)C)/C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
236.355
Volume
269.111
Density
0.878
nHA
2
nHD
0
nRot
1
nRing
1
MaxRing
10
nHet
2
Eye Irritation
0.615
fChar
0
nRig
12
Flexibility
0.083
Stereo Centers
2
TPSA
34.14
logS
-3.0
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)
236.355
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.652
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.244
DILI
0.374
AMES
0.017
Rat Oral Acute Toxicity
0.486
FDAMDD
0.048
Skin Sensitization
0.412
Carcinogencity
0.32
Eye Corrosion
0.753
Eye Irritation
0.615
Respiratory Toxicity
0.283
Bioconcentration Factors
0.45
IGC50
3.128
LC50FM
LC50DM
3.848
NR-AR
0.08
NR-AR-LBD
0.003
NR-AhR
0.037
NR-Aromatase
0.005
NR-ER
0.105
NR-ER-LBD
0.249
NR-PPAR-gamma
0.16
SR-ARE
0.035
SR-ATAD5
0.005
SR-HSE
0.021
SR-MMP
0.032
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11233
Hypochromic Microcytic Anemia
1.0565288822e-02
TCMD02290
Autoimmune Disease of Endocrine System
1.0805663942e-03
TCMD23532
TUBEROUS SCLEROSIS 2 (disorder)
1.0805663942e-03
TCMD00375
Acute Chest Syndrome
1.0914888204e-04
TCMD01246
alpha-Thalassemia
1.1161853272e-13
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