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 TCMI07283
Ingredient name 1-(3,8-Dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
Formula C14H20O
PubChem CID 5316877
InChIKey RLXMQOKUFPBVGV-UHFFFAOYSA-N
IUPAC name 1-(3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
Canonical SMILES CC1=C2CC=C(C2CC(CC1)C(=O)C)C
Isomeric SMILES CC1=C2CC=C(C2CC(CC1)C(=O)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.31 Volume 234.468 Density 0.871
nHA 1 nHD 0 nRot 1
nRing 2 MaxRing 10 nHet 1
Eye Irritation 0.496 fChar 0 nRig 12
Flexibility 0.083 Stereo Centers 2 TPSA 17.07
logS -4.0 logP logD 3.0
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) 204.31 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.596
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.223 DILI 0.39
AMES 0.005 Rat Oral Acute Toxicity 0.025 FDAMDD 0.199
Skin Sensitization 0.159 Carcinogencity 0.628 Eye Corrosion 0.355
Eye Irritation 0.496 Respiratory Toxicity 0.821 Bioconcentration Factors 1.683
IGC50 3.609 LC50FM LC50DM 4.742
NR-AR 0.105 NR-AR-LBD 0.004 NR-AhR 0.012
NR-Aromatase 0.005 NR-ER 0.522 NR-ER-LBD 0.382
NR-PPAR-gamma 0.008 SR-ARE 0.033 SR-ATAD5 0.005
SR-HSE 0.246 SR-MMP 0.053
Basic Information
Related Chinese Medicinal Materials
BACK