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 TCMI25033
Ingredient name Heptanoic anhydride
Formula C14H26O3
PubChem CID 69376
InChIKey DAPZDAPTZFJZTO-UHFFFAOYSA-N
IUPAC name heptanoyl heptanoate
Canonical SMILES CCCCCCC(=O)OC(=O)CCCCCC
Isomeric SMILES CCCCCCC(=O)OC(=O)CCCCCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.359 Volume 271.798 Density 0.891
nHA 3 nHD 0 nRot 12
nRing 0 MaxRing 0 nHet 3
Eye Irritation 0.969 fChar 0 nRig 2
Flexibility 6 Stereo Centers 0 TPSA 43.37
logS -5.0 logP logD 4.0
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) 242.359 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.33
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.025 DILI 0.034
AMES 0.005 Rat Oral Acute Toxicity 0.018 FDAMDD 0.019
Skin Sensitization 0.963 Carcinogencity 0.292 Eye Corrosion 0.999
Eye Irritation 0.969 Respiratory Toxicity 0.404 Bioconcentration Factors 0.405
IGC50 4.472 LC50FM LC50DM 4.186
NR-AR 0.568 NR-AR-LBD 0.003 NR-AhR 0.006
NR-Aromatase 0.026 NR-ER 0.103 NR-ER-LBD 0.007
NR-PPAR-gamma 0.878 SR-ARE 0.035 SR-ATAD5 0.005
SR-HSE 0.294 SR-MMP 0.002
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05886 Coronary Artery Disease 1.0004462223e-07
TCMD04934 Chylothorax 1.0004656107e-02
TCMD08499 Familial glucocorticoid deficiency 1.0004656107e-02
TCMD14020 Malignant Carcinoid Syndrome 1.0004656107e-02
TCMD15542 mucosal melanoma 1.0004656107e-02
  • «
  • 1
  • 2
  • 3
  • …
  • 297
  • »
BACK