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Basic Information
Structure
ID
TCMI02823
Ingredient name
trans-2,cis-6-Nonadienal
Formula
C9H14O
PubChem CID
643731
InChIKey
HZYHMHHBBBSGHB-ODYTWBPASA-N
IUPAC name
(2E,6Z)-nona-2,6-dienal
Canonical SMILES
CCC=CCCC=CC=O
Isomeric SMILES
CC/C=C\CC/C=C/C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
138.21
Volume
165.101
Density
0.836
nHA
1
nHD
0
nRot
5
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.993
fChar
0
nRig
3
Flexibility
1.667
Stereo Centers
0
TPSA
17.07
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)
138.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.247
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.03
H-HT
0.186
DILI
0.031
AMES
0.698
Rat Oral Acute Toxicity
0.099
FDAMDD
0.062
Skin Sensitization
0.949
Carcinogencity
0.87
Eye Corrosion
0.947
Eye Irritation
0.993
Respiratory Toxicity
0.863
Bioconcentration Factors
1.323
IGC50
4.176
LC50FM
LC50DM
4.679
NR-AR
0.005
NR-AR-LBD
0.006
NR-AhR
0.004
NR-Aromatase
0.005
NR-ER
0.098
NR-ER-LBD
0.045
NR-PPAR-gamma
0.023
SR-ARE
0.542
SR-ATAD5
0.01
SR-HSE
0.062
SR-MMP
0.007
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09934
Haemophilus Infections
1.0065796358e-02
TCMD19622
Prostatic Hyperplasia
1.0118755917e-03
TCMD06027
Crigler Najjar syndrome, type 2
1.0646903881e-08
TCMD08469
Familial cervical artery dissection
1.0646903881e-08
TCMD13638
Lucey-Driscoll syndrome (disorder)
1.0646903881e-08
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