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Basic Information
Basic Information
Structure Compound Image
ID TCMI16852
Ingredient name anagyrine
Formula C15H20N2O
PubChem CID 71056954
InChIKey FQEQMASDZFXSJI-HDYSRYHKSA-N,FQEQMASDZFXSJI-WXRRBKDZSA-N
IUPAC name (9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Canonical SMILES C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
Isomeric SMILES C1CCN2CC3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 244.33 Volume 256.645 Density 0.951
nHA 3 nHD 0 nRot 0
nRing 4 MaxRing 16 nHet 3
Eye Irritation 0.245 fChar 0 nRig 21
Flexibility 0 Stereo Centers 3 TPSA 25.24
logS -1.0 logP logD 2.0
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) 244.33 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.695
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.324 H-HT 0.881 DILI 0.662
AMES 0.218 Rat Oral Acute Toxicity 0.103 FDAMDD 0.94
Skin Sensitization 0.635 Carcinogencity 0.777 Eye Corrosion 0.005
Eye Irritation 0.245 Respiratory Toxicity 0.856 Bioconcentration Factors 0.898
IGC50 3.872 LC50FM LC50DM 4.026
NR-AR 0.376 NR-AR-LBD 0.002 NR-AhR 0.11
NR-Aromatase 0.008 NR-ER 0.282 NR-ER-LBD 0.004
NR-PPAR-gamma 0.006 SR-ARE 0.092 SR-ATAD5 0.006
SR-HSE 0.088 SR-MMP 0.016
Basic Information
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