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Basic Information
Basic Information
Structure Compound Image
ID TCMI32244
Ingredient name 8-(3-ethoxypropylamino)-1,3-dimethyl-7H-purine-2,6-dione
Formula C12H19N5O3
PubChem CID 1825553
InChIKey NSXICLGLBKUSQP-UHFFFAOYSA-N
IUPAC name 8-(3-ethoxypropylamino)-1,3-dimethyl-7H-purine-2,6-dione
Canonical SMILES CCOCCCNC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
Isomeric SMILES CCOCCCNC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 281.316 Volume 269.804 Density 1.042
nHA 8 nHD 2 nRot 6
nRing 2 MaxRing 9 nHet 8
Eye Irritation 0.07 fChar 0 nRig 12
Flexibility 0.5 Stereo Centers 0 TPSA 93.94
logS -2.0 logP logD 1.0
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) 281.316 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.715
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.141 DILI 0.102
AMES 0.044 Rat Oral Acute Toxicity 0.416 FDAMDD 0.013
Skin Sensitization 0.027 Carcinogencity 0.023 Eye Corrosion 0.003
Eye Irritation 0.07 Respiratory Toxicity 0.275 Bioconcentration Factors 0.449
IGC50 2.016 LC50FM LC50DM 5.957
NR-AR 0.002 NR-AR-LBD 0.002 NR-AhR 0.686
NR-Aromatase 0.005 NR-ER 0.09 NR-ER-LBD 0.005
NR-PPAR-gamma 0.004 SR-ARE 0.06 SR-ATAD5 0.006
SR-HSE 0.009 SR-MMP 0.112
Basic Information
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