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 TCMI17857
Ingredient name (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
Formula C7H6O
PubChem CID 24010881
InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N
IUPAC name (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
Canonical SMILES C1=CC=CC(=O)C=C1,C1=CC=C(C=C1)C=O
Isomeric SMILES CCN(CC)C1=CC=C(C=C1)N(CC=C)C(=O)[C@H]2[C@]34CC([C@H](O3)[C@H]([C@@H]4C(=O)N2CCO)C(=O)O)Br
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 549.15 Volume 493.29 Density 1.113
nHA 9 nHD 2 nRot 11
nRing 4 MaxRing 9 nHet 10
Eye Irritation 0.012 fChar 0 nRig 22
Flexibility 0.5 Stereo Centers 6 TPSA 110.62
logS -4.0 logP logD 1.0
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) 549.15 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.338
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.123 H-HT 0.914 DILI 0.938
AMES 0.375 Rat Oral Acute Toxicity 0.406 FDAMDD 0.031
Skin Sensitization 0.458 Carcinogencity 0.643 Eye Corrosion 0.005
Eye Irritation 0.012 Respiratory Toxicity 0.906 Bioconcentration Factors 0.315
IGC50 3.058 LC50FM LC50DM 4.199
NR-AR 0.115 NR-AR-LBD 0.02 NR-AhR 0.594
NR-Aromatase 0.91 NR-ER 0.201 NR-ER-LBD 0.018
NR-PPAR-gamma 0.88 SR-ARE 0.691 SR-ATAD5 0.061
SR-HSE 0.228 SR-MMP 0.448
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04518 Chloracne 1.0009547522e-10
TCMD10105 hemangiopericytoma 1.0021572183e-03
TCMD17690 Otomycosis 1.0021572183e-03
TCMD12946 laryngeal diseases 1.0040942353e-11
TCMD21876 Spermatic Cord Torsion 1.0062505034e-08
  • «
  • 1
  • 2
  • 3
  • …
  • 495
  • »
BACK