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Basic Information
Structure
ID
TCMI15009
Ingredient name
7-Methyladenine
Formula
C6H7N5
PubChem CID
71593
InChIKey
HCGHYQLFMPXSDU-UHFFFAOYSA-N
IUPAC name
7-methylpurin-6-amine
Canonical SMILES
CN1C=NC2=NC=NC(=C21)N
Isomeric SMILES
CN1C=NC2=NC=NC(=C21)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
149.15
Volume
139.657
Density
1.067
nHA
5
nHD
2
nRot
0
nRing
2
MaxRing
9
nHet
5
Eye Irritation
0.82
fChar
0
nRig
10
Flexibility
0
Stereo Centers
0
TPSA
69.62
logS
-2.0
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)
149.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
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
:
0.57
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.691
DILI
0.986
AMES
0.208
Rat Oral Acute Toxicity
0.223
FDAMDD
0.317
Skin Sensitization
0.711
Carcinogencity
0.525
Eye Corrosion
0.015
Eye Irritation
0.82
Respiratory Toxicity
0.836
Bioconcentration Factors
0.065
IGC50
1.884
LC50FM
LC50DM
2.521
NR-AR
0.005
NR-AR-LBD
0.002
NR-AhR
0.779
NR-Aromatase
0.042
NR-ER
0.15
NR-ER-LBD
0.007
NR-PPAR-gamma
0.089
SR-ARE
0.077
SR-ATAD5
0.099
SR-HSE
0.012
SR-MMP
0.121
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD11218
Hypocalciuric hypercalcemia, familial, type 1
1.0001565123e-03
TCMD21295
Sepsis-Associated Encephalopathy
1.0001565123e-03
TCMD18890
Pleomorphic Xanthoastrocytoma
1.0004606100e-05
TCMD04425
Childhood Glioblastoma
1.0169498334e-02
TCMD00869
Adult Glioblastoma
1.0190549562e-02
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