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Basic Information
Basic Information
Structure Compound Image
ID TCMI11276
Ingredient name 1-ethenyl-8-methoxy-9H-pyrido[3,4-b]indol-4-ol
Formula C15H14N2O2
PubChem CID 76329566
InChIKey NGXCJEVFPJQELM-UHFFFAOYSA-N
IUPAC name 1-ethenyl-8-methoxy-9H-pyrido[3,4-b]indol-4-ol
Canonical SMILES COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)OC
Isomeric SMILES COC1=CC=CC2=C1NC3=C2C(=CN=C3C=C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 254.31 Volume 263.446 Density 0.965
nHA 4 nHD 1 nRot 3
nRing 3 MaxRing 13 nHet 4
Eye Irritation 0.938 fChar 0 nRig 16
Flexibility 0.188 Stereo Centers 0 TPSA 47.14
logS -3.0 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) 254.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.779
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.019 H-HT 0.515 DILI 0.968
AMES 0.423 Rat Oral Acute Toxicity 0.977 FDAMDD 0.135
Skin Sensitization 0.84 Carcinogencity 0.865 Eye Corrosion 0.317
Eye Irritation 0.938 Respiratory Toxicity 0.983 Bioconcentration Factors 1.927
IGC50 3.491 LC50FM LC50DM 5.34
NR-AR 0.005 NR-AR-LBD 0.178 NR-AhR 0.983
NR-Aromatase 0.861 NR-ER 0.085 NR-ER-LBD 0.396
NR-PPAR-gamma 0.947 SR-ARE 0.912 SR-ATAD5 0.815
SR-HSE 0.674 SR-MMP 0.81
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD06083 Curling Ulcer 1.0067592158e-06
TCMD08142 Esophageal carcinoma 1.0092619676e-02
TCMD08281 Extrahepatic Cholangiocarcinoma 1.0138780573e-04
TCMD15819 Mycobacterium Infections 1.0380972168e-02
TCMD09565 Glaucoma, Primary Open Angle 1.0454374739e-03
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