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Basic Information
Basic Information
Structure Compound Image
ID TCMI33894
Ingredient name Solapalmitenin
Formula C28H57N3O
PubChem CID 5321381
InChIKey YYLJZOBXLHFBGQ-PTGBLXJZSA-N
IUPAC name (E)-N,N-bis[4-(dimethylamino)butyl]hexadec-2-enamide
Canonical SMILES CCCCCCCCCCCCCC=CC(=O)N(CCCCN(C)C)CCCCN(C)C
Isomeric SMILES CCCCCCCCCCCCC/C=C/C(=O)N(CCCCN(C)C)CCCCN(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 451.8 Volume 529.352 Density 0.853
nHA 4 nHD 0 nRot 24
nRing 0 MaxRing 0 nHet 4
Eye Irritation 0.167 fChar 0 nRig 2
Flexibility 12 Stereo Centers 0 TPSA 26.79
logS -6.0 logP logD 4.0
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) 451.8 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 24 Yes
Quantitative estimation of drug-likeness  :  0.127
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.516 H-HT 0.151 DILI 0.183
AMES 0.003 Rat Oral Acute Toxicity 0.343 FDAMDD 0.069
Skin Sensitization 0.967 Carcinogencity 0.117 Eye Corrosion 0.997
Eye Irritation 0.167 Respiratory Toxicity 0.959 Bioconcentration Factors 0.792
IGC50 5.329 LC50FM LC50DM 5.099
NR-AR 0.416 NR-AR-LBD 0.001 NR-AhR 0.001
NR-Aromatase 0.159 NR-ER 0.269 NR-ER-LBD 0.005
NR-PPAR-gamma 0.008 SR-ARE 0.563 SR-ATAD5 0.001
SR-HSE 0.15 SR-MMP 0.235
Basic Information
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