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Basic Information
Basic Information
Structure Compound Image
ID TCMI29691
Ingredient name Naphthalene-2,3-dicarboxamide
Formula C12H10N2O2
PubChem CID 5102564
InChIKey OABIEOPOGPOCJL-UHFFFAOYSA-N
IUPAC name naphthalene-2,3-dicarboxamide
Canonical SMILES C1=CC=C2C=C(C(=CC2=C1)C(=O)N)C(=O)N
Isomeric SMILES C1=CC=C2C=C(C(=CC2=C1)C(=O)N)C(=O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 214.22 Volume 220.114 Density 0.973
nHA 4 nHD 4 nRot 2
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.861 fChar 0 nRig 13
Flexibility 0.154 Stereo Centers 0 TPSA 86.18
logS -3.0 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) 214.22 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.782
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.295 H-HT 0.389 DILI 0.934
AMES 0.056 Rat Oral Acute Toxicity 0.039 FDAMDD 0.031
Skin Sensitization 0.297 Carcinogencity 0.19 Eye Corrosion 0.003
Eye Irritation 0.861 Respiratory Toxicity 0.019 Bioconcentration Factors 0.428
IGC50 2.64 LC50FM LC50DM 3.266
NR-AR 0.013 NR-AR-LBD 0.002 NR-AhR 0.369
NR-Aromatase 0.005 NR-ER 0.136 NR-ER-LBD 0.008
NR-PPAR-gamma 0.004 SR-ARE 0.253 SR-ATAD5 0.008
SR-HSE 0.013 SR-MMP 0.134
Basic Information
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