Logo
  • Home
  • Syndromes
  • Formulas
  • Chinese patent drugs
  • Chinese Medicinal Materials
  • Ingredients
  • Targets
  • Diseases
  • Q&A
  • Tools
    • Data annotation
    • Data Mining
    • Enrichment analysis
    • Network localization and separation
    • Knowledge graph
  • Help
Basic Information
Basic Information
Structure Compound Image
ID TCMI04504
Ingredient name 1-Ethenyl-1-methyl-2,4-bis(1-methylethylidene)cyclohexane
Formula C15H24
PubChem CID 535260
InChIKey DGWBMZHTXBUWNH-UHFFFAOYSA-N
IUPAC name 1-ethenyl-1-methyl-2,4-di(propan-2-ylidene)cyclohexane
Canonical SMILES CC(=C1CCC(C(=C(C)C)C1)(C)C=C)C
Isomeric SMILES CC(=C1CCC(C(=C(C)C)C1)(C)C=C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 251.53 Density 0.812
nHA 0 nHD 0 nRot 1
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.983 fChar 0 nRig 9
Flexibility 0.111 Stereo Centers 1 TPSA 0
logS -5.0 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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.525
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.062 DILI 0.052
AMES 0.013 Rat Oral Acute Toxicity 0.031 FDAMDD 0.024
Skin Sensitization 0.234 Carcinogencity 0.627 Eye Corrosion 0.907
Eye Irritation 0.983 Respiratory Toxicity 0.558 Bioconcentration Factors 2.198
IGC50 3.361 LC50FM LC50DM 4.973
NR-AR 0.012 NR-AR-LBD 0.004 NR-AhR 0.006
NR-Aromatase 0.017 NR-ER 0.385 NR-ER-LBD 0.4
NR-PPAR-gamma 0.065 SR-ARE 0.05 SR-ATAD5 0.003
SR-HSE 0.395 SR-MMP 0.222
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09574 Glioblastoma Multiforme 1.0096078328e-02
TCMD05775 Contiguous gene syndrome 1.0105186393e-02
TCMD03318 Bronchiolitis Obliterans Organizing Pneumonia 1.0166921879e-03
TCMD13966 MAJOR AFFECTIVE DISORDER 4 1.0306589594e-02
TCMD13967 MAJOR AFFECTIVE DISORDER 6 1.0306589594e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 40
  • »
BACK