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Basic Information
Basic Information
Structure Compound Image
ID TCMI03367
Ingredient name 1,2,3,6-Tetramethylbicyclo[2.2.2]octane
Formula C12H22
PubChem CID 572856
InChIKey RYYCONITTSRFND-UHFFFAOYSA-N
IUPAC name 1,2,3,6-tetramethylbicyclo[2.2.2]octane
Canonical SMILES CC1CC2CCC1(C(C2C)C)C
Isomeric SMILES CC1CC2CCC1(C(C2C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 166.17 Volume 198.995 Density 0.835
nHA 0 nHD 0 nRot 0
nRing 3 MaxRing 0 nHet 0
Eye Irritation 0.975 fChar 0 nRig 9
Flexibility 0 Stereo Centers 5 TPSA 0
logS -5.0 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) 166.17 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  :  0.514
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.01 H-HT 0.082 DILI 0.13
AMES 0.008 Rat Oral Acute Toxicity 0.039 FDAMDD 0.033
Skin Sensitization 0.104 Carcinogencity 0.04 Eye Corrosion 0.907
Eye Irritation 0.975 Respiratory Toxicity 0.344 Bioconcentration Factors 3.228
IGC50 4.414 LC50FM LC50DM 5.467
NR-AR 0.004 NR-AR-LBD 0.002 NR-AhR 0.003
NR-Aromatase 0.003 NR-ER 0.391 NR-ER-LBD 0.796
NR-PPAR-gamma 0.002 SR-ARE 0.015 SR-ATAD5 0.002
SR-HSE 0.094 SR-MMP 0.173
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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