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Basic Information
Basic Information
Structure Compound Image
ID TCMI03561
Ingredient name Benzene, 1,3,5-triethenyl-2,4,6-triethyl-
Formula C18H24
PubChem CID 614550
InChIKey XENDEZGHJMDPTP-UHFFFAOYSA-N
IUPAC name 1,3,5-tris(ethenyl)-2,4,6-triethylbenzene
Canonical SMILES CCC1=C(C(=C(C(=C1C=C)CC)C=C)CC)C=C
Isomeric SMILES CCC1=C(C(=C(C(=C1C=C)CC)C=C)CC)C=C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 240.4 Volume 295.509 Density 0.813
nHA 0 nHD 0 nRot 6
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.433 fChar 0 nRig 9
Flexibility 0.667 Stereo Centers 0 TPSA 0
logS -6.0 logP logD 5.0
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) 240.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.632
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.096 H-HT 0.22 DILI 0.661
AMES 0.607 Rat Oral Acute Toxicity 0.279 FDAMDD 0.844
Skin Sensitization 0.822 Carcinogencity 0.872 Eye Corrosion 0.114
Eye Irritation 0.433 Respiratory Toxicity 0.858 Bioconcentration Factors 1.61
IGC50 4.562 LC50FM LC50DM 4.989
NR-AR 0.075 NR-AR-LBD 0.299 NR-AhR 0.028
NR-Aromatase 0.942 NR-ER 0.714 NR-ER-LBD 0.981
NR-PPAR-gamma 0.799 SR-ARE 0.24 SR-ATAD5 0.056
SR-HSE 0.478 SR-MMP 0.906
Basic Information
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