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Basic Information
Basic Information
Structure Compound Image
ID TCMI03723
Ingredient name 2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene
Formula C15H24
PubChem CID 6508206
InChIKey FAMPSKZZVDUYOS-KXWHQPPKSA-N
IUPAC name (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Canonical SMILES CC1=CCC(C=CCC(=CCC1)C)(C)C
Isomeric SMILES C/C/1=C/CC(/C=C\C/C(=C\CC1)/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 0
nRing 1 MaxRing 11 nHet 0
Eye Irritation 0.961 fChar 0 nRig 11
Flexibility 0 Stereo Centers 0 TPSA 0
logS -4.0 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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.485
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.126 DILI 0.017
AMES 0.007 Rat Oral Acute Toxicity 0.027 FDAMDD 0.101
Skin Sensitization 0.936 Carcinogencity 0.118 Eye Corrosion 0.675
Eye Irritation 0.961 Respiratory Toxicity 0.018 Bioconcentration Factors 3.124
IGC50 4.011 LC50FM LC50DM 4.315
NR-AR 0.004 NR-AR-LBD 0.003 NR-AhR 0.003
NR-Aromatase 0.006 NR-ER 0.122 NR-ER-LBD 0.036
NR-PPAR-gamma 0.011 SR-ARE 0.05 SR-ATAD5 0.004
SR-HSE 0.345 SR-MMP 0.045
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18372 Periapical Granuloma 1.1423158443e-04
TCMD03572 Carcinoma in situ of uterine cervix 1.1506151783e-03
TCMD15633 Multiple Myeloma 1.1560463879e-02
TCMD07045 Distal Hereditary Motor Neuronopathy Type 2 1.1965317398e-08
TCMD22204 Squamous cell carcinoma of esophagus 1.1971693021e-03
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