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
TCMI06568
Ingredient name
Isoliquiritigenin
Formula
C15H12O4
PubChem CID
638278
InChIKey
DXDRHHKMWQZJHT-FPYGCLRLSA-N
IUPAC name
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES
C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
256.257
Volume
264.953
Density
0.966
nHA
4
nHD
3
nRot
3
nRing
2
MaxRing
6
nHet
4
Eye Irritation
0.985
fChar
0
nRig
14
Flexibility
0.214
Stereo Centers
0
TPSA
77.76
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)
256.257
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.583
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.092
H-HT
0.048
DILI
0.517
AMES
0.668
Rat Oral Acute Toxicity
0.621
FDAMDD
0.159
Skin Sensitization
0.944
Carcinogencity
0.736
Eye Corrosion
0.224
Eye Irritation
0.985
Respiratory Toxicity
0.085
Bioconcentration Factors
1.224
IGC50
5.132
LC50FM
LC50DM
5.476
NR-AR
0.21
NR-AR-LBD
0.923
NR-AhR
0.967
NR-Aromatase
0.858
NR-ER
0.985
NR-ER-LBD
0.995
NR-PPAR-gamma
0.787
SR-ARE
0.971
SR-ATAD5
0.979
SR-HSE
0.886
SR-MMP
0.984
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04279
Cervical Squamous Intraepithelial Neoplasia
1.0016660475e-05
TCMD06075
Cryptosporidiosis
1.0016660475e-05
TCMD10919
Hyperexplexia hereditary
1.0018714125e-04
TCMD10851
Hymenolepiasis
1.0039693033e-07
TCMD05023
Classical phenylketonuria
1.0041519212e-03
«
1
2
3
…
755
»
BACK
