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Basic Information
Basic Information
Structure Compound Image
ID TCMI18945
Ingredient name Canthin-6-one
Formula C14H8N2O
PubChem CID 97176
InChIKey ZERVJPYNQLONEK-UHFFFAOYSA-N
IUPAC name 1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Canonical SMILES C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
Isomeric SMILES C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 220.06 Volume 226.166 Density 0.973
nHA 3 nHD 0 nRot 0
nRing 4 MaxRing 15 nHet 3
Eye Irritation 0.872 fChar 0 nRig 20
Flexibility 0 Stereo Centers 0 TPSA 34.37
logS -4.0 logP logD 3.0
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) 220.06 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.456
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.061 H-HT 0.788 DILI 0.743
AMES 0.957 Rat Oral Acute Toxicity 0.043 FDAMDD 0.942
Skin Sensitization 0.107 Carcinogencity 0.966 Eye Corrosion 0.004
Eye Irritation 0.872 Respiratory Toxicity 0.713 Bioconcentration Factors 2.222
IGC50 4.39 LC50FM LC50DM 5.898
NR-AR 0.013 NR-AR-LBD 0.008 NR-AhR 0.894
NR-Aromatase 0.206 NR-ER 0.364 NR-ER-LBD 0.304
NR-PPAR-gamma 0.281 SR-ARE 0.726 SR-ATAD5 0.414
SR-HSE 0.066 SR-MMP 0.278
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13827 Lymphoma, Non-Hodgkin 1.0141500194e-04
TCMD02017 Asthma 1.0352301504e-02
TCMD23379 Transitional cell carcinoma of bladder 1.0369529761e-03
TCMD14158 Malignant neoplasm of larynx 1.0463996840e-03
TCMD14516 Medullary carcinoma of thyroid 1.0463996840e-03
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