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Basic Information
Structure
ID
TCMI04253
Ingredient name
1-Cyclohexene-1-carboxaldehyde
Formula
C7H10O
PubChem CID
5184540
InChIKey
OANSOJSBHVENEI-UHFFFAOYSA-N
IUPAC name
cyclohexene-1-carbaldehyde
Canonical SMILES
C1CCC(=CC1)C=O
Isomeric SMILES
C1CCC(=CC1)C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
110.156
Volume
124.589
Density
0.883
nHA
1
nHD
0
nRot
1
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.991
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
17.07
logS
-2.0
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)
110.156
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
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
:
0.469
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.019
H-HT
0.554
DILI
0.113
AMES
0.681
Rat Oral Acute Toxicity
0.051
FDAMDD
0.719
Skin Sensitization
0.958
Carcinogencity
0.804
Eye Corrosion
0.983
Eye Irritation
0.991
Respiratory Toxicity
0.885
Bioconcentration Factors
0.492
IGC50
3.408
LC50FM
LC50DM
3.933
NR-AR
0.013
NR-AR-LBD
0.006
NR-AhR
0.011
NR-Aromatase
0.024
NR-ER
0.133
NR-ER-LBD
0.021
NR-PPAR-gamma
0.012
SR-ARE
0.084
SR-ATAD5
0.011
SR-HSE
0.064
SR-MMP
0.015
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD18434
Periodontal Diseases
1.5810337491e-02
TCMD11793
Immunosuppression
1.6822173646e-02
TCMD04350
Child Nutrition Disorders
2.0221539564e-03
TCMD02095
Atherosclerotic lesion
2.0419606528e-02
TCMD12569
Joint Tuberculosis
2.0828556027e-02
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