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Basic Information
Structure
ID
TCMI11698
Ingredient name
Hymecromone
Formula
C10H8O3
PubChem CID
5280567
InChIKey
HSHNITRMYYLLCV-UHFFFAOYSA-N
IUPAC name
7-hydroxy-4-methylchromen-2-one
Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O
Isomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
176.171
Volume
177.592
Density
0.991
nHA
3
nHD
1
nRot
0
nRing
2
MaxRing
10
nHet
3
Eye Irritation
0.992
fChar
0
nRig
12
Flexibility
0
Stereo Centers
0
TPSA
50.44
logS
-2.0
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)
176.171
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.623
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.084
H-HT
0.104
DILI
0.648
AMES
0.032
Rat Oral Acute Toxicity
0.142
FDAMDD
0.859
Skin Sensitization
0.543
Carcinogencity
0.675
Eye Corrosion
0.68
Eye Irritation
0.992
Respiratory Toxicity
0.233
Bioconcentration Factors
0.821
IGC50
4.027
LC50FM
LC50DM
4.933
NR-AR
0.085
NR-AR-LBD
0.008
NR-AhR
0.841
NR-Aromatase
0.03
NR-ER
0.332
NR-ER-LBD
0.261
NR-PPAR-gamma
0.012
SR-ARE
0.239
SR-ATAD5
0.26
SR-HSE
0.099
SR-MMP
0.578
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01132
Alcohol Use Disorder
1.0050672207e-02
TCMD22237
ST Elevation Myocardial Infarction
1.0064442706e-02
TCMD00637
Adenocarcinoma
1.0065776289e-02
TCMD09226
Gangliosidoses, GM2
1.0106451669e-03
TCMD15507
Mucolipidosis Ii Alpha/beta
1.0106451669e-03
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