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Basic Information
Structure
ID
TCMI06939
Ingredient name
2,4,6-Trihydroxybenzaldehyde
Formula
C7H6O4
PubChem CID
68099
InChIKey
BTQAJGSMXCDDAJ-UHFFFAOYSA-N
IUPAC name
2,4,6-trihydroxybenzaldehyde
Canonical SMILES
C1=C(C=C(C(=C1O)C=O)O)O
Isomeric SMILES
C1=C(C=C(C(=C1O)C=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
154.121
Volume
145.687
Density
1.057
nHA
4
nHD
3
nRot
1
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.95
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
77.76
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)
154.121
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.518
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.012
H-HT
0.043
DILI
0.08
AMES
0.554
Rat Oral Acute Toxicity
0.026
FDAMDD
0.558
Skin Sensitization
0.924
Carcinogencity
0.048
Eye Corrosion
0.978
Eye Irritation
0.95
Respiratory Toxicity
0.904
Bioconcentration Factors
0.494
IGC50
3.293
LC50FM
LC50DM
4.915
NR-AR
0.005
NR-AR-LBD
0.255
NR-AhR
0.896
NR-Aromatase
0.034
NR-ER
0.694
NR-ER-LBD
0.821
NR-PPAR-gamma
0.831
SR-ARE
0.746
SR-ATAD5
0.085
SR-HSE
0.624
SR-MMP
0.678
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10678
HIV-1 infection
1.0493500627e-02
TCMD05921
Cortical cataract
1.0569110191e-03
TCMD18897
Pleural effusion disorder
1.0571109689e-02
TCMD01645
Ankylosing spondylitis
1.0579304951e-02
TCMD12894
Lactose Intolerance
1.0606083992e-04
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