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Basic Information
Basic Information
Structure Compound Image
ID TCMI05207
Ingredient name 11-Oxohexadecanoic acid
Formula C16H30O3
PubChem CID 5283003
InChIKey ANQQVTWQIBPDKQ-UHFFFAOYSA-N
IUPAC name 11-oxohexadecanoic acid
Canonical SMILES CCCCCC(=O)CCCCCCCCCC(=O)O
Isomeric SMILES CCCCCC(=O)CCCCCCCCCC(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 270.41 Volume 306.39 Density 0.882
nHA 3 nHD 1 nRot 14
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.934 fChar 0 nRig 2
Flexibility 7 Stereo Centers 0 TPSA 54.37
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) 270.41 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 14 Yes
Quantitative estimation of drug-likeness  :  0.464
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.023 H-HT 0.083 DILI 0.051
AMES 0.007 Rat Oral Acute Toxicity 0.016 FDAMDD 0.024
Skin Sensitization 0.212 Carcinogencity 0.08 Eye Corrosion 0.879
Eye Irritation 0.934 Respiratory Toxicity 0.331 Bioconcentration Factors 0.33
IGC50 4.293 LC50FM LC50DM 3.742
NR-AR 0.085 NR-AR-LBD 0.002 NR-AhR 0.038
NR-Aromatase 0.027 NR-ER 0.202 NR-ER-LBD 0.007
NR-PPAR-gamma 0.983 SR-ARE 0.207 SR-ATAD5 0.004
SR-HSE 0.029 SR-MMP 0.156
Basic Information
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