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Basic Information
Structure
ID
TCMI01363
Ingredient name
Citral
Formula
C10H16O
PubChem CID
638011
InChIKey
WTEVQBCEXWBHNA-JXMROGBWSA-N
IUPAC name
(2E)-3,7-dimethylocta-2,6-dienal
Canonical SMILES
CC(=CCCC(=CC=O)C)C
Isomeric SMILES
CC(=CCC/C(=C/C=O)/C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
152.23
Volume
182.397
Density
0.834
nHA
1
nHD
0
nRot
4
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.988
fChar
0
nRig
3
Flexibility
1.333
Stereo Centers
0
TPSA
17.07
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
152.23
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)
4
Yes
Quantitative estimation of drug-likeness
:
0.344
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.535
DILI
0.072
AMES
0.427
Rat Oral Acute Toxicity
0.036
FDAMDD
0.058
Skin Sensitization
0.928
Carcinogencity
0.88
Eye Corrosion
0.904
Eye Irritation
0.988
Respiratory Toxicity
0.931
Bioconcentration Factors
1.481
IGC50
3.73
LC50FM
LC50DM
5.649
NR-AR
0.012
NR-AR-LBD
0.004
NR-AhR
0.007
NR-Aromatase
0.005
NR-ER
0.081
NR-ER-LBD
0.348
NR-PPAR-gamma
0.007
SR-ARE
0.152
SR-ATAD5
0.005
SR-HSE
0.221
SR-MMP
0.011
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12793
Kidney Papillary Necrosis
1.0006656370e-13
TCMD03562
Carcinoma in situ of bladder
1.0032521161e-02
TCMD03620
CARDIAC ARRHYTHMIA, ANKYRIN-B-RELATED
1.0032521161e-02
TCMD08492
Familial Episodic Pain Syndrome
1.0032521161e-02
TCMD09098
Fucosidosis
1.0032521161e-02
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