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Basic Information
Basic Information
Structure Compound Image
ID TCMI03174
Ingredient name 1-[(2E,4S,5R)-4,5-Dihydroxy-1-oxo-2-decenyl]piperidine
Formula C15H27NO3
PubChem CID 11149885
InChIKey BFKPVZSEVYPLTK-HOQBHHMFSA-N
IUPAC name (E,4S,5R)-4,5-dihydroxy-1-piperidin-1-yldec-2-en-1-one
Canonical SMILES CCCCCC(C(C=CC(=O)N1CCCCC1)O)O
Isomeric SMILES CCCCC[C@H]([C@H](/C=C/C(=O)N1CCCCC1)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 269.38 Volume 291.534 Density 0.923
nHA 4 nHD 2 nRot 8
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.876 fChar 0 nRig 8
Flexibility 1 Stereo Centers 2 TPSA 60.77
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) 269.38 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.548
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.117 H-HT 0.106 DILI 0.061
AMES 0.005 Rat Oral Acute Toxicity 0.033 FDAMDD 0.021
Skin Sensitization 0.723 Carcinogencity 0.1 Eye Corrosion 0.616
Eye Irritation 0.876 Respiratory Toxicity 0.882 Bioconcentration Factors 0.551
IGC50 3.508 LC50FM LC50DM 3.833
NR-AR 0.229 NR-AR-LBD 0.004 NR-AhR 0.014
NR-Aromatase 0.072 NR-ER 0.2 NR-ER-LBD 0.008
NR-PPAR-gamma 0.009 SR-ARE 0.401 SR-ATAD5 0.011
SR-HSE 0.401 SR-MMP 0.049
Basic Information
Related Targets
Basic Information
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