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 TCMI18136
Ingredient name Bicyclo[3.1.0]hexan-3-ol
Formula C6H10O
PubChem CID 12724622
InChIKey YKXMZSYOSBDLMM-UHFFFAOYSA-N
IUPAC name bicyclo[3.1.0]hexan-3-ol
Canonical SMILES C1C2C1CC(C2)O
Isomeric SMILES C1C2C1CC(C2)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 98.14 Volume 104.01 Density 0.943
nHA 1 nHD 1 nRot 0
nRing 2 MaxRing 6 nHet 1
Eye Irritation 0.993 fChar 0 nRig 7
Flexibility 0 Stereo Centers 2 TPSA 20.23
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) 98.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.474
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.17 DILI 0.041
AMES 0.011 Rat Oral Acute Toxicity 0.028 FDAMDD 0.034
Skin Sensitization 0.285 Carcinogencity 0.368 Eye Corrosion 0.958
Eye Irritation 0.993 Respiratory Toxicity 0.118 Bioconcentration Factors 0.603
IGC50 2.213 LC50FM LC50DM 3.478
NR-AR 0.017 NR-AR-LBD 0.002 NR-AhR 0.009
NR-Aromatase 0.003 NR-ER 0.195 NR-ER-LBD 0.204
NR-PPAR-gamma 0.004 SR-ARE 0.022 SR-ATAD5 0.005
SR-HSE 0.023 SR-MMP 0.019
Basic Information
Related Chinese Medicinal Materials
BACK