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Basic Information
Basic Information
Structure Compound Image
ID TCMI00251
Ingredient name (+)-Isokuraramine
Formula C12H18N2O2
PubChem CID 101665417
InChIKey CUHBAHMWNDOHGZ-NXEZZACHSA-N
IUPAC name 6-[(3R,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one
Canonical SMILES CN1CC(CC(C1)C2=CC=CC(=O)N2)CO
Isomeric SMILES CN1C[C@@H](C[C@H](C1)C2=CC=CC(=O)N2)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 222.28 Volume 230.66 Density 0.963
nHA 4 nHD 2 nRot 2
nRing 2 MaxRing 6 nHet 4
Eye Irritation 0.127 fChar 0 nRig 13
Flexibility 0.154 Stereo Centers 2 TPSA 56.33
logS -1.0 logP logD 0.0
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) 222.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.761
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.086 H-HT 0.898 DILI 0.962
AMES 0.485 Rat Oral Acute Toxicity 0.787 FDAMDD 0.937
Skin Sensitization 0.584 Carcinogencity 0.254 Eye Corrosion 0.011
Eye Irritation 0.127 Respiratory Toxicity 0.87 Bioconcentration Factors 0.44
IGC50 2.296 LC50FM LC50DM 3.864
NR-AR 0.189 NR-AR-LBD 0.002 NR-AhR 0.007
NR-Aromatase 0.004 NR-ER 0.243 NR-ER-LBD 0.005
NR-PPAR-gamma 0.004 SR-ARE 0.028 SR-ATAD5 0.009
SR-HSE 0.01 SR-MMP 0.011
Basic Information
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