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Basic Information
Structure
ID
TCMI34479
Ingredient name
tau
Formula
C2H7NO3S
PubChem CID
1123
InChIKey
XOAAWQZATWQOTB-UHFFFAOYSA-N
IUPAC name
2-aminoethanesulfonic acid
Canonical SMILES
C(CS(=O)(=O)O)N
Isomeric SMILES
C(CS(=O)(=O)O)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
125.15
Volume
99.025
Density
1.262
nHA
4
nHD
3
nRot
2
nRing
0
MaxRing
0
nHet
5
Eye Irritation
0.164
fChar
0
nRig
2
Flexibility
1
Stereo Centers
0
TPSA
80.39
logS
0.0
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)
125.15
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)
2
Yes
Quantitative estimation of drug-likeness
:
0.456
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.035
H-HT
0.55
DILI
0.015
AMES
0.073
Rat Oral Acute Toxicity
0.408
FDAMDD
0.013
Skin Sensitization
0.402
Carcinogencity
0.044
Eye Corrosion
0.992
Eye Irritation
0.164
Respiratory Toxicity
0.852
Bioconcentration Factors
0.155
IGC50
1.863
LC50FM
LC50DM
3.046
NR-AR
0.011
NR-AR-LBD
0.004
NR-AhR
0.008
NR-Aromatase
0.003
NR-ER
0.114
NR-ER-LBD
0.008
NR-PPAR-gamma
0.003
SR-ARE
0.034
SR-ATAD5
0.006
SR-HSE
0.006
SR-MMP
0.003
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14387
Mastitis
1.0075754087e-02
TCMD12423
Iridocyclitis
1.0122539554e-06
TCMD01165
Algophobia
1.0220303267e-03
TCMD09125
Functionless Pituitary Adenoma
1.0220303267e-03
TCMD19774
Psoriasis 5
1.0220303267e-03
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