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 TCMI03964
Ingredient name (1S,4R,5R)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
Formula C10H18O2
PubChem CID 439906
InChIKey WHIKIYRWRMRQNK-UHFFFAOYSA-N
IUPAC name 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-ol
Canonical SMILES CC1(C2CCC(O1)(CC2O)C)C
Isomeric SMILES CC1(C2CCC(O1)(CC2O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 170.25 Volume 181.984 Density 0.935
nHA 2 nHD 1 nRot 0
nRing 3 MaxRing 0 nHet 2
Eye Irritation 0.484 fChar 0 nRig 9
Flexibility 0 Stereo Centers 3 TPSA 29.46
logS -1.0 logP logD 1.0
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) 170.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.599
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.58 DILI 0.199
AMES 0.052 Rat Oral Acute Toxicity 0.057 FDAMDD 0.056
Skin Sensitization 0.089 Carcinogencity 0.52 Eye Corrosion 0.029
Eye Irritation 0.484 Respiratory Toxicity 0.035 Bioconcentration Factors 0.454
IGC50 2.015 LC50FM LC50DM 4.194
NR-AR 0.003 NR-AR-LBD 0.003 NR-AhR 0.002
NR-Aromatase 0.006 NR-ER 0.151 NR-ER-LBD 0.096
NR-PPAR-gamma 0.003 SR-ARE 0.017 SR-ATAD5 0.004
SR-HSE 0.014 SR-MMP 0.083
Basic Information
Related Chinese Medicinal Materials
BACK