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Basic Information
Basic Information
Structure Compound Image
ID TCMI13144
Ingredient name Hexacosyl tetracosanoate
Formula C50H100O2
PubChem CID 5315798
InChIKey IMCKMHHQCQXGSC-UHFFFAOYSA-N
IUPAC name hexacosyl tetracosanoate
Canonical SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Isomeric SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 733.3 Volume 888.3 Density 0.825
nHA 2 nHD 0 nRot 48
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.91 fChar 0 nRig 1
Flexibility 48 Stereo Centers 0 TPSA 26.3
logS -9.0 logP logD 6.0
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) 733.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 20.0 No
Number of Rotatable Bonds (NumRotatableBonds) 48 Yes
Quantitative estimation of drug-likeness  :  0.046
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.653 H-HT 0.001 DILI 0.573
AMES 0.007 Rat Oral Acute Toxicity 0.002 FDAMDD 0.022
Skin Sensitization 0.995 Carcinogencity 0.005 Eye Corrosion 0.985
Eye Irritation 0.91 Respiratory Toxicity 0.141 Bioconcentration Factors -0.389
IGC50 8.569 LC50FM LC50DM 6.601
NR-AR 0.004 NR-AR-LBD 0.001 NR-AhR 0.002
NR-Aromatase 0.01 NR-ER 0.336 NR-ER-LBD 0.287
NR-PPAR-gamma 0.004 SR-ARE 0.148 SR-ATAD5 0.001
SR-HSE 0.388 SR-MMP 0
Basic Information
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