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Basic Information
Structure
ID
TCMI01368
Ingredient name
2-Decenal
Formula
C10H18O
PubChem CID
5283345
InChIKey
MMFCJPPRCYDLLZ-CMDGGOBGSA-N
IUPAC name
(E)-dec-2-enal
Canonical SMILES
CCCCCCCC=CC=O
Isomeric SMILES
CCCCCCC/C=C/C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
154.253
Volume
185.034
Density
0.833
nHA
1
nHD
0
nRot
7
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.986
fChar
0
nRig
2
Flexibility
3.5
Stereo Centers
0
TPSA
17.07
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)
154.253
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)
7
Yes
Quantitative estimation of drug-likeness
:
0.313
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.042
H-HT
0.046
DILI
0.08
AMES
0.569
Rat Oral Acute Toxicity
0.05
FDAMDD
0.056
Skin Sensitization
0.955
Carcinogencity
0.653
Eye Corrosion
0.982
Eye Irritation
0.986
Respiratory Toxicity
0.945
Bioconcentration Factors
2.089
IGC50
4.796
LC50FM
LC50DM
5.083
NR-AR
0.008
NR-AR-LBD
0.003
NR-AhR
0.005
NR-Aromatase
0.008
NR-ER
0.139
NR-ER-LBD
0.01
NR-PPAR-gamma
0.011
SR-ARE
0.128
SR-ATAD5
0.004
SR-HSE
0.087
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03521
Capillary Leak Syndrome
1.0019506757e-02
TCMD21612
Skin Diseases, Vascular
1.0048024423e-02
TCMD19782
psoriatic arthritis
1.0125963611e-03
TCMD03064
Bone neoplasms
1.0170217151e-03
TCMD03805
Carotid Artery, Internal, Dissection
1.0177153972e-02
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