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Basic Information
Basic Information
Structure Compound Image
ID TCMI00104
Ingredient name (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
Formula C15H22N2O
PubChem CID 127039206
InChIKey CDDHEMJXKBELBO-NHYWBVRUSA-N
IUPAC name (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
Canonical SMILES C1CC2CN3C(=C4C2N(C1)CCC4)CCCC3=O
Isomeric SMILES C1C[C@H]2CN3C(=C4[C@H]2N(C1)CCC4)CCCC3=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 246.35 Volume 259.281 Density 0.949
nHA 3 nHD 0 nRot 0
nRing 4 MaxRing 16 nHet 3
Eye Irritation 0.028 fChar 0 nRig 21
Flexibility 0 Stereo Centers 2 TPSA 23.55
logS -2.0 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) 246.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.654
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.047 H-HT 0.284 DILI 0.072
AMES 0.012 Rat Oral Acute Toxicity 0.157 FDAMDD 0.865
Skin Sensitization 0.919 Carcinogencity 0.905 Eye Corrosion 0.004
Eye Irritation 0.028 Respiratory Toxicity 0.85 Bioconcentration Factors 0.596
IGC50 2.039 LC50FM LC50DM 4.838
NR-AR 0.053 NR-AR-LBD 0.244 NR-AhR 0.124
NR-Aromatase 0.537 NR-ER 0.086 NR-ER-LBD 0.008
NR-PPAR-gamma 0.008 SR-ARE 0.559 SR-ATAD5 0.005
SR-HSE 0.641 SR-MMP 0.085
Basic Information
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