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Basic Information
Structure
ID
TCMI15315
Ingredient name
8-Hydroxy-6-methoxycoumarin
Formula
C10H8O4
PubChem CID
102395048
InChIKey
FWYIBGHGBOVPNL-UHFFFAOYSA-N
IUPAC name
8-hydroxy-6-methoxychromen-2-one
Canonical SMILES
COC1=CC(=C2C(=C1)C=CC(=O)O2)O
Isomeric SMILES
COC1=CC(=C2C(=C1)C=CC(=O)O2)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
192.17
Volume
186.382
Density
1.03
nHA
4
nHD
1
nRot
1
nRing
2
MaxRing
10
nHet
4
Eye Irritation
0.84
fChar
0
nRig
12
Flexibility
0.083
Stereo Centers
0
TPSA
59.67
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)
192.17
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.695
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.747
DILI
0.945
AMES
0.279
Rat Oral Acute Toxicity
0.129
FDAMDD
0.296
Skin Sensitization
0.479
Carcinogencity
0.699
Eye Corrosion
0.215
Eye Irritation
0.84
Respiratory Toxicity
0.555
Bioconcentration Factors
0.706
IGC50
3.504
LC50FM
LC50DM
4.311
NR-AR
0.023
NR-AR-LBD
0.014
NR-AhR
0.864
NR-Aromatase
0.118
NR-ER
0.162
NR-ER-LBD
0.017
NR-PPAR-gamma
0.164
SR-ARE
0.213
SR-ATAD5
0.221
SR-HSE
0.026
SR-MMP
0.219
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD22214
Squamous cell carcinoma of the head and neck
2.8644786622e-02
TCMD14258
Malignant tumor of cervix
3.7314241168e-02
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