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 TCMI19924
Ingredient name Cicutol
Formula C17H22O
PubChem CID 5315864
InChIKey OGSBOMXZSBQDPF-SUTYWZMXSA-N
IUPAC name (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
Canonical SMILES CCCCC=CC=CC=CC#CC#CCCCO
Isomeric SMILES CCCC/C=C/C=C/C=C/C#CC#CCCCO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.36 Volume 292.923 Density 0.827
nHA 1 nHD 1 nRot 7
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.988 fChar 0 nRig 5
Flexibility 1.4 Stereo Centers 0 TPSA 20.23
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) 242.36 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.41
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.613 DILI 0.969
AMES 0.565 Rat Oral Acute Toxicity 0.054 FDAMDD 0.05
Skin Sensitization 0.962 Carcinogencity 0.617 Eye Corrosion 0.971
Eye Irritation 0.988 Respiratory Toxicity 0.723 Bioconcentration Factors 2.666
IGC50 5.055 LC50FM LC50DM 6.11
NR-AR 0 NR-AR-LBD 0.003 NR-AhR 0.047
NR-Aromatase 0.643 NR-ER 0.196 NR-ER-LBD 0.583
NR-PPAR-gamma 0.065 SR-ARE 0.964 SR-ATAD5 0.176
SR-HSE 0.768 SR-MMP 0.02
Basic Information
Related Chinese Medicinal Materials
BACK