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 TCMI06163
Ingredient name 2',3'-DI-O-Acetyl-5'-deoxy-5-fluorocytidine
Formula C13H16FN3O6
PubChem CID 11809635
InChIKey NWJBWNIUGNXJGO-RPULLILYSA-N
IUPAC name [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
Canonical SMILES CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Isomeric SMILES C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 329.28 Volume 294.908 Density 1.116
nHA 9 nHD 2 nRot 5
nRing 2 MaxRing 6 nHet 10
Eye Irritation 0.012 fChar 0 nRig 14
Flexibility 0.357 Stereo Centers 4 TPSA 122.74
logS -2.0 logP logD 0.0
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) 329.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.753
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.998 DILI 0.992
AMES 0.029 Rat Oral Acute Toxicity 0.042 FDAMDD 0.347
Skin Sensitization 0.062 Carcinogencity 0.091 Eye Corrosion 0.003
Eye Irritation 0.012 Respiratory Toxicity 0.08 Bioconcentration Factors 0.765
IGC50 2.557 LC50FM LC50DM 5.022
NR-AR 0.018 NR-AR-LBD 0.022 NR-AhR 0.018
NR-Aromatase 0.006 NR-ER 0.168 NR-ER-LBD 0.057
NR-PPAR-gamma 0.007 SR-ARE 0.445 SR-ATAD5 0.019
SR-HSE 0.013 SR-MMP 0.011
Basic Information
Related Chinese Medicinal Materials
BACK