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 TCMI12554
Ingredient name 5,8-Diethyldodecane
Formula C16H34
PubChem CID 520105
InChIKey DGQRNAPEPDFOEX-UHFFFAOYSA-N
IUPAC name 5,8-diethyldodecane
Canonical SMILES CCCCC(CC)CCC(CC)CCCC
Isomeric SMILES CCCCC(CC)CCC(CC)CCCC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 226.44 Volume 285.292 Density 0.793
nHA 0 nHD 0 nRot 11
nRing 0 MaxRing 0 nHet 0
Eye Irritation 0.968 fChar 0 nRig 0
Flexibility inf Stereo Centers 2 TPSA 0
logS -7.0 logP logD 6.0
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) 226.44 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 7.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.393
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.124 H-HT 0.018 DILI 0.024
AMES 0.003 Rat Oral Acute Toxicity 0.014 FDAMDD 0.217
Skin Sensitization 0.903 Carcinogencity 0.037 Eye Corrosion 0.994
Eye Irritation 0.968 Respiratory Toxicity 0.156 Bioconcentration Factors 2.308
IGC50 5.224 LC50FM LC50DM 5.973
NR-AR 0.007 NR-AR-LBD 0.002 NR-AhR 0.002
NR-Aromatase 0.006 NR-ER 0.3 NR-ER-LBD 0.336
NR-PPAR-gamma 0.018 SR-ARE 0.017 SR-ATAD5 0.001
SR-HSE 0.072 SR-MMP 0.088
Basic Information
Related Chinese Medicinal Materials
BACK