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Basic Information
Basic Information
Structure Compound Image
ID TCMI36209
Ingredient name zp-amide a
Formula C16H25NO4
PubChem CID 71719469
InChIKey VCRNTFWOWYDPLY-LPPZWSRQSA-N
IUPAC name (2E,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-oxododeca-2,7,9-trienamide
Canonical SMILES CC(=O)C=CC=CC(CCC=CC(=O)NCC(C)(C)O)O
Isomeric SMILES CC(=O)/C=C/C=C/C(CC/C=C/C(=O)NCC(C)(C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 295.37 Volume 318.268 Density 0.927
nHA 5 nHD 3 nRot 10
nRing 0 MaxRing 0 nHet 5
Eye Irritation 0.592 fChar 0 nRig 5
Flexibility 2 Stereo Centers 1 TPSA 86.63
logS -3.0 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) 295.37 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.442
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.055 H-HT 0.199 DILI 0.083
AMES 0.676 Rat Oral Acute Toxicity 0.029 FDAMDD 0.079
Skin Sensitization 0.69 Carcinogencity 0.046 Eye Corrosion 0.067
Eye Irritation 0.592 Respiratory Toxicity 0.251 Bioconcentration Factors 0.443
IGC50 3.133 LC50FM LC50DM 2.802
NR-AR 0.003 NR-AR-LBD 0.003 NR-AhR 0.006
NR-Aromatase 0.006 NR-ER 0.299 NR-ER-LBD 0.022
NR-PPAR-gamma 0.007 SR-ARE 0.725 SR-ATAD5 0.013
SR-HSE 0.15 SR-MMP 0.006
Basic Information
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