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Basic Information
Basic Information
Structure Compound Image
ID TCMI05858
Ingredient name 8,13,13b,14-Tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Formula C18H15N3O
PubChem CID 13970999
InChIKey PGXSQYLWBYMSFV-UHFFFAOYSA-N
IUPAC name 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Canonical SMILES C1CN2C(C3=C1C4=CC=CC=C4N3)NC5=CC=CC=C5C2=O
Isomeric SMILES C1CN2C(C3=C1C4=CC=CC=C4N3)NC5=CC=CC=C5C2=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 289.3 Volume 297.791 Density 0.971
nHA 4 nHD 2 nRot 0
nRing 5 MaxRing 21 nHet 4
Eye Irritation 0.106 fChar 0 nRig 26
Flexibility 0 Stereo Centers 1 TPSA 48.13
logS -6.0 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) 289.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.667
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.063 H-HT 0.892 DILI 0.926
AMES 0.033 Rat Oral Acute Toxicity 0.916 FDAMDD 0.917
Skin Sensitization 0.291 Carcinogencity 0.665 Eye Corrosion 0.004
Eye Irritation 0.106 Respiratory Toxicity 0.976 Bioconcentration Factors 0.862
IGC50 2.088 LC50FM LC50DM 5.259
NR-AR 0.003 NR-AR-LBD 0.005 NR-AhR 0.944
NR-Aromatase 0.093 NR-ER 0.189 NR-ER-LBD 0.005
NR-PPAR-gamma 0.057 SR-ARE 0.41 SR-ATAD5 0.046
SR-HSE 0.089 SR-MMP 0.64
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08670 Fatty Liver 1.0015369575e-03
TCMD03605 Carcinoma, Ovarian Epithelial 1.0020262555e-02
TCMD03218 Breast Cyst 1.0067745550e-04
TCMD08847 Fibrosis, Liver 1.0200472930e-03
TCMD09468 Germ cell tumor 1.0277819052e-03
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