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Basic Information
Structure
ID
TCMI35955
Ingredient name
Xanthene-9-carboxylic acid
Formula
C14H10O3
PubChem CID
65736
InChIKey
VSBFNCXKYIEYIS-UHFFFAOYSA-N
IUPAC name
9H-xanthene-9-carboxylic acid
Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O
Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
226.23
Volume
232.946
Density
0.97
nHA
3
nHD
1
nRot
1
nRing
3
MaxRing
14
nHet
3
Eye Irritation
0.836
fChar
0
nRig
17
Flexibility
0.059
Stereo Centers
0
TPSA
46.53
logS
-3.0
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)
226.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.813
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.051
DILI
0.902
AMES
0.062
Rat Oral Acute Toxicity
0.095
FDAMDD
0.032
Skin Sensitization
0.813
Carcinogencity
0.418
Eye Corrosion
0.005
Eye Irritation
0.836
Respiratory Toxicity
0.676
Bioconcentration Factors
0.468
IGC50
3.383
LC50FM
LC50DM
3.611
NR-AR
0.011
NR-AR-LBD
0.039
NR-AhR
0.677
NR-Aromatase
0.044
NR-ER
0.357
NR-ER-LBD
0.011
NR-PPAR-gamma
0.984
SR-ARE
0.049
SR-ATAD5
0.005
SR-HSE
0.026
SR-MMP
0.097
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09567
Glaucoma, Suspect
1.0008003444e-02
TCMD10988
Hyperlipoproteinemias
1.0030863453e-02
TCMD21045
Scleral Disease
1.0034645503e-03
TCMD21190
Secondary Neoplasm
1.0067554087e-03
TCMD10795
Hurthle Cell Tumor
1.0068708203e-03
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