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Basic Information
Structure
ID
TCMI14317
Ingredient name
6-Methoxyflavone
Formula
C16H12O3
PubChem CID
147157
InChIKey
XZQLSABETMKIGG-UHFFFAOYSA-N
IUPAC name
6-methoxy-2-phenylchromen-4-one
Canonical SMILES
COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
Isomeric SMILES
COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
252.08
Volume
264.902
Density
0.952
nHA
3
nHD
0
nRot
2
nRing
3
MaxRing
10
nHet
3
Eye Irritation
0.948
fChar
0
nRig
18
Flexibility
0.111
Stereo Centers
0
TPSA
39.44
logS
-5.0
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)
252.08
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.701
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.214
H-HT
0.132
DILI
0.927
AMES
0.848
Rat Oral Acute Toxicity
0.292
FDAMDD
0.414
Skin Sensitization
0.416
Carcinogencity
0.649
Eye Corrosion
0.008
Eye Irritation
0.948
Respiratory Toxicity
0.313
Bioconcentration Factors
2.794
IGC50
4.659
LC50FM
LC50DM
6.01
NR-AR
0.124
NR-AR-LBD
0.022
NR-AhR
0.911
NR-Aromatase
0.829
NR-ER
0.904
NR-ER-LBD
0.355
NR-PPAR-gamma
0.012
SR-ARE
0.859
SR-ATAD5
0.95
SR-HSE
0.032
SR-MMP
0.432
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13978
Malaria
1.0023876476e-12
TCMD02003
Aspermia
1.0033697837e-03
TCMD00771
Adrenal Cortex Diseases
1.0044811270e-07
TCMD12793
Kidney Papillary Necrosis
1.0044811270e-07
TCMD07487
Embryopathies
1.0047062492e-05
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