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Basic Information
Structure
ID
TCMI14924
Ingredient name
Formononetin
Formula
C16H12O4
PubChem CID
5280378
InChIKey
HKQYGTCOTHHOMP-UHFFFAOYSA-N
IUPAC name
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Isomeric SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
268.268
Volume
273.692
Density
0.979
nHA
4
nHD
1
nRot
2
nRing
3
MaxRing
10
nHet
4
Eye Irritation
0.96
fChar
0
nRig
18
Flexibility
0.111
Stereo Centers
0
TPSA
59.67
logS
-4.0
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)
268.268
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.775
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.183
H-HT
0.094
DILI
0.696
AMES
0.161
Rat Oral Acute Toxicity
0.25
FDAMDD
0.309
Skin Sensitization
0.712
Carcinogencity
0.488
Eye Corrosion
0.01
Eye Irritation
0.96
Respiratory Toxicity
0.332
Bioconcentration Factors
1.814
IGC50
4.669
LC50FM
LC50DM
6.629
NR-AR
0.584
NR-AR-LBD
0.085
NR-AhR
0.934
NR-Aromatase
0.492
NR-ER
0.971
NR-ER-LBD
0.976
NR-PPAR-gamma
0.026
SR-ARE
0.931
SR-ATAD5
0.982
SR-HSE
0.237
SR-MMP
0.931
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22131
Spondylitis, Ankylosing
1.0040867673e-02
TCMD17202
Oculomotor Nerve Diseases
1.0040974801e-04
TCMD00315
Acth-Independent Macronodular Adrenal Hyperplasia
1.0053370608e-02
TCMD09331
Gastrointestinal mucositis
1.0053370608e-02
TCMD22477
Striae Distensae
1.0090056752e-02
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