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Basic Information
Structure
ID
TCMI14471
Ingredient name
Uric acid-1,3-15N2
Formula
C5H4N4O3
PubChem CID
16213490
InChIKey
LEHOTFFKMJEONL-IOOOXAEESA-N
IUPAC name
7,9-dihydro-3H-purine-2,6,8-trione
Canonical SMILES
C12=C(NC(=O)N1)NC(=O)NC2=O
Isomeric SMILES
C12=C(NC(=O)N1)[15NH]C(=O)[15NH]C2=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
170.1
Volume
137.735
Density
1.234
nHA
7
nHD
4
nRot
0
nRing
2
MaxRing
9
nHet
7
Eye Irritation
0.843
fChar
0
nRig
13
Flexibility
0
Stereo Centers
0
TPSA
114.37
logS
-4.0
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)
170.1
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
7
Yes
Number of Hydrogen Bond Donors (NumHDonors)
4
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.375
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.022
H-HT
0.631
DILI
0.994
AMES
0.033
Rat Oral Acute Toxicity
0.981
FDAMDD
0.007
Skin Sensitization
0.174
Carcinogencity
0.383
Eye Corrosion
0.003
Eye Irritation
0.843
Respiratory Toxicity
0.979
Bioconcentration Factors
-0.124
IGC50
1.653
LC50FM
LC50DM
4.637
NR-AR
0.061
NR-AR-LBD
0.001
NR-AhR
0.007
NR-Aromatase
0.002
NR-ER
0.026
NR-ER-LBD
0.004
NR-PPAR-gamma
0.001
SR-ARE
0.028
SR-ATAD5
0.021
SR-HSE
0
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD16323
Nephrolithiasis
1.0001409043e-14
TCMD21017
Schizophrenia, Paranoid
1.0003515406e-03
TCMD21807
Somnambulism
1.0024129097e-04
TCMD10984
Hyperlipoproteinemia Type IV
1.0036626543e-10
TCMD09537
Glaucoma
1.0042622802e-09
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