Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI11592
Ingredient name
4-Hydroxycoumarin
Formula
C9H6O3
PubChem CID
54682930
InChIKey
VXIXUWQIVKSKSA-UHFFFAOYSA-N
IUPAC name
4-hydroxychromen-2-one
Canonical SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)O
Isomeric SMILES
C1=CC=C2C(=C1)C(=CC(=O)O2)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
162.144
Volume
160.296
Density
1.011
nHA
3
nHD
1
nRot
0
nRing
2
MaxRing
10
nHet
3
Eye Irritation
0.991
fChar
0
nRig
12
Flexibility
0
Stereo Centers
0
TPSA
50.44
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)
162.144
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.597
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.089
H-HT
0.095
DILI
0.733
AMES
0.116
Rat Oral Acute Toxicity
0.404
FDAMDD
0.327
Skin Sensitization
0.534
Carcinogencity
0.786
Eye Corrosion
0.657
Eye Irritation
0.991
Respiratory Toxicity
0.433
Bioconcentration Factors
0.785
IGC50
3.743
LC50FM
LC50DM
4.872
NR-AR
0.036
NR-AR-LBD
0.028
NR-AhR
0.793
NR-Aromatase
0.055
NR-ER
0.158
NR-ER-LBD
0.014
NR-PPAR-gamma
0.198
SR-ARE
0.236
SR-ATAD5
0.107
SR-HSE
0.234
SR-MMP
0.279
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23610
Tyrosinemias
1.0013041884e-02
TCMD15832
Mycosis Fungoides
1.0040867673e-02
TCMD13206
Leukemia, Lymphoid
1.0056434738e-04
TCMD19390
Primary biliary cirrhosis
1.0061837720e-02
TCMD19300
Precursor Cell Lymphoblastic Leukemia-Lymphoma
1.0076473990e-06
«
1
2
3
…
311
»
BACK
