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Basic Information
Structure
ID
TCMI12900
Ingredient name
Thymine
Formula
C5H6N2O2
PubChem CID
1135
InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N
IUPAC name
5-methyl-1H-pyrimidine-2,4-dione
Canonical SMILES
CC1=CNC(=O)NC1=O
Isomeric SMILES
CC1=CNC(=O)NC1=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
126.115
Volume
118.145
Density
1.067
nHA
4
nHD
2
nRot
0
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.971
fChar
0
nRig
8
Flexibility
0
Stereo Centers
0
TPSA
65.72
logS
-1.0
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)
126.115
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.486
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.018
H-HT
0.696
DILI
0.97
AMES
0.021
Rat Oral Acute Toxicity
0.117
FDAMDD
0.015
Skin Sensitization
0.301
Carcinogencity
0.132
Eye Corrosion
0.008
Eye Irritation
0.971
Respiratory Toxicity
0.017
Bioconcentration Factors
0.169
IGC50
1.699
LC50FM
LC50DM
3.617
NR-AR
0.016
NR-AR-LBD
0.001
NR-AhR
0.007
NR-Aromatase
0.003
NR-ER
0.076
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.012
SR-ATAD5
0.068
SR-HSE
0.005
SR-MMP
0.006
Related Targets
Related Diseases
ID
Disease
P_value
TCMD05285
Combined Hepatocellular Carcinoma and Cholangiocarcinoma
1.0118755917e-03
TCMD09663
Glutaric Aciduria III
1.0118755917e-03
TCMD09957
Halothane Hepatitis
1.0118755917e-03
TCMD10153
Hemoglobin D disease
1.0118755917e-03
TCMD16960
Non-small cell lung cancer stage II
1.0118755917e-03
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