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Basic Information
Basic Information
Structure Compound Image
ID TCMI10478
Ingredient name [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Formula C25H43NO2
PubChem CID 6325128
InChIKey GHNBRNPKCNRJOJ-JTJFGZBWSA-N
IUPAC name [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
Canonical SMILES CCCCCC=CCCCCCCCCCCCCC(=O)OCC(=CC#N)C
Isomeric SMILES CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 389.6 Volume 456.351 Density 0.853
nHA 3 nHD 0 nRot 20
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.963 fChar 0 nRig 4
Flexibility 5 Stereo Centers 0 TPSA 50.09
logS -7.0 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) 389.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 8.0 No
Number of Rotatable Bonds (NumRotatableBonds) 20 Yes
Quantitative estimation of drug-likeness  :  0.098
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.655 DILI 0.055
AMES 0.12 Rat Oral Acute Toxicity 0.029 FDAMDD 0.198
Skin Sensitization 0.945 Carcinogencity 0.351 Eye Corrosion 0.953
Eye Irritation 0.963 Respiratory Toxicity 0.942 Bioconcentration Factors 2.494
IGC50 5.464 LC50FM LC50DM 5.445
NR-AR 0.186 NR-AR-LBD 0.003 NR-AhR 0.007
NR-Aromatase 0.633 NR-ER 0.274 NR-ER-LBD 0.034
NR-PPAR-gamma 0.3 SR-ARE 0.204 SR-ATAD5 0.002
SR-HSE 0.222 SR-MMP 0.168
Basic Information
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