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Basic Information
Basic Information
Structure Compound Image
ID TCMI03930
Ingredient name Paraxanthine
Formula C7H8N4O2
PubChem CID 4687
InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-N
IUPAC name 1,7-dimethyl-3H-purine-2,6-dione
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2)C
Isomeric SMILES CN1C=NC2=C1C(=O)N(C(=O)N2)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 180.167 Volume 163.537 Density 1.101
nHA 6 nHD 1 nRot 0
nRing 2 MaxRing 9 nHet 6
Eye Irritation 0.076 fChar 0 nRig 12
Flexibility 0 Stereo Centers 0 TPSA 72.68
logS -2.0 logP logD 0.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 180.167 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.562
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.653 DILI 0.951
AMES 0.047 Rat Oral Acute Toxicity 0.522 FDAMDD 0.016
Skin Sensitization 0.036 Carcinogencity 0.085 Eye Corrosion 0.003
Eye Irritation 0.076 Respiratory Toxicity 0.903 Bioconcentration Factors 0.32
IGC50 2.309 LC50FM LC50DM 4.029
NR-AR 0.004 NR-AR-LBD 0.002 NR-AhR 0.037
NR-Aromatase 0.004 NR-ER 0.068 NR-ER-LBD 0.005
NR-PPAR-gamma 0.003 SR-ARE 0.014 SR-ATAD5 0.005
SR-HSE 0.002 SR-MMP 0.003
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00713 Adenosarcoma 1.0414996548e-02
TCMD09581 Glioma 1.0446564457e-02
TCMD10044 Heart failure with normal ejection fraction 1.0576510667e-02
TCMD10359 Hereditary Ataxia 1.0576510667e-02
TCMD14734 MERRF Syndrome 1.0576510667e-02
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