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 TCMI01037
Ingredient name (1S)-1beta-Methyl-4alpha-isopropyl-6-methylene-1,2,3,4,6,7,8,8abeta-octahydronaphthalene
Formula C15H24
PubChem CID 10750739
InChIKey RNDFUOKDULDZPR-BFHYXJOUSA-N
IUPAC name (1R,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Canonical SMILES CC1CCC(C2=CC(=C)CCC12)C(C)C
Isomeric SMILES C[C@H]1CC[C@@H](C2=CC(=C)CC[C@H]12)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.35 Volume 245.61 Density 0.831
nHA 0 nHD 0 nRot 1
nRing 2 MaxRing 10 nHet 0
Eye Irritation 0.977 fChar 0 nRig 12
Flexibility 0.083 Stereo Centers 3 TPSA 0
logS -5.0 logP logD 5.0
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) 204.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.586
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.026 H-HT 0.108 DILI 0.649
AMES 0.019 Rat Oral Acute Toxicity 0.032 FDAMDD 0.861
Skin Sensitization 0.942 Carcinogencity 0.586 Eye Corrosion 0.89
Eye Irritation 0.977 Respiratory Toxicity 0.734 Bioconcentration Factors 2.839
IGC50 3.974 LC50FM LC50DM 4.639
NR-AR 0.432 NR-AR-LBD 0.024 NR-AhR 0.206
NR-Aromatase 0.804 NR-ER 0.123 NR-ER-LBD 0.259
NR-PPAR-gamma 0.004 SR-ARE 0.922 SR-ATAD5 0.005
SR-HSE 0.826 SR-MMP 0.271
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16436 Neuroblastoma 1.0166415466e-02
TCMD13230 Leukemogenesis 1.0223211267e-03
TCMD14063 Malignant Head and Neck Neoplasm 1.2900905348e-02
TCMD17773 ovarian neoplasm 1.3081988293e-02
TCMD14180 Malignant neoplasm of ovary 1.3403543393e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 11
  • »
BACK