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Basic Information
Structure
ID
TCMI11580
Ingredient name
4-Hydroxybenzenesulfonic acid
Formula
C6H6O4S
PubChem CID
4765
InChIKey
FEPBITJSIHRMRT-UHFFFAOYSA-N
IUPAC name
4-hydroxybenzenesulfonic acid
Canonical SMILES
C1=CC(=CC=C1O)S(=O)(=O)O
Isomeric SMILES
C1=CC(=CC=C1O)S(=O)(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
174.17
Volume
149.536
Density
1.164
nHA
4
nHD
2
nRot
1
nRing
1
MaxRing
6
nHet
5
Eye Irritation
0.783
fChar
0
nRig
8
Flexibility
0.125
Stereo Centers
0
TPSA
74.6
logS
0.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
174.17
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.612
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.058
H-HT
0.034
DILI
0.043
AMES
0.013
Rat Oral Acute Toxicity
0.032
FDAMDD
0.01
Skin Sensitization
0.277
Carcinogencity
0.213
Eye Corrosion
0.998
Eye Irritation
0.783
Respiratory Toxicity
0.724
Bioconcentration Factors
0.468
IGC50
3.212
LC50FM
LC50DM
3.922
NR-AR
0.002
NR-AR-LBD
0.003
NR-AhR
0.075
NR-Aromatase
0.004
NR-ER
0.47
NR-ER-LBD
0.263
NR-PPAR-gamma
0.002
SR-ARE
0.06
SR-ATAD5
0.007
SR-HSE
0.004
SR-MMP
0.047
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04298
Chagas' disease without mention of organ involvement
1.2818643291e-02
TCMD03943
Celiac Disease
1.2876921294e-02
TCMD00440
Acute GVH disease
2.2259320379e-02
TCMD11612
Immune thrombocytopenic purpura
2.9232665524e-02
TCMD06207
Cytokine storm
2.9472428736e-03
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