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 TCMI10232
Ingredient name 3-Iodothyronamine
Formula C14H14INO2
PubChem CID 9950514
InChIKey XIINYOJWNGOUPF-UHFFFAOYSA-N
IUPAC name 4-[4-(2-aminoethyl)-2-iodophenoxy]phenol
Canonical SMILES C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I
Isomeric SMILES C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 355.17 Volume 271.623 Density 1.307
nHA 3 nHD 3 nRot 4
nRing 2 MaxRing 6 nHet 4
Eye Irritation 0.031 fChar 0 nRig 12
Flexibility 0.333 Stereo Centers 0 TPSA 55.48
logS -3.0 logP logD 3.0
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) 355.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.828
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.616 H-HT 0.096 DILI 0.087
AMES 0.038 Rat Oral Acute Toxicity 0.732 FDAMDD 0.896
Skin Sensitization 0.929 Carcinogencity 0.07 Eye Corrosion 0.039
Eye Irritation 0.031 Respiratory Toxicity 0.933 Bioconcentration Factors 1.886
IGC50 5.05 LC50FM LC50DM 6.66
NR-AR 0.207 NR-AR-LBD 0.04 NR-AhR 0.592
NR-Aromatase 0.833 NR-ER 0.749 NR-ER-LBD 0.381
NR-PPAR-gamma 0.086 SR-ARE 0.563 SR-ATAD5 0.261
SR-HSE 0.045 SR-MMP 0.76
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
BACK