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Basic Information
Basic Information
Structure Compound Image
ID TCMI24407
Ingredient name glaziovine
Formula C18H19NO3
PubChem CID 65631
InChIKey PNJUPRNTSWJWAX-UHFFFAOYSA-N
IUPAC name 11-hydroxy-10-methoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
Canonical SMILES CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
Isomeric SMILES CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 297.3 Volume 307.207 Density 0.967
nHA 4 nHD 1 nRot 1
nRing 4 MaxRing 11 nHet 4
Eye Irritation 0.011 fChar 0 nRig 21
Flexibility 0.048 Stereo Centers 1 TPSA 49.77
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) 297.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.864
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.468 H-HT 0.4 DILI 0.016
AMES 0.024 Rat Oral Acute Toxicity 0.211 FDAMDD 0.942
Skin Sensitization 0.871 Carcinogencity 0.922 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.969 Bioconcentration Factors 1.348
IGC50 4.286 LC50FM LC50DM 5.525
NR-AR 0.009 NR-AR-LBD 0.546 NR-AhR 0.843
NR-Aromatase 0.256 NR-ER 0.106 NR-ER-LBD 0.562
NR-PPAR-gamma 0.361 SR-ARE 0.466 SR-ATAD5 0.076
SR-HSE 0.763 SR-MMP 0.465
Basic Information
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