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Basic Information
Basic Information
Structure Compound Image
ID TCMI23000
Ingredient name Erythrosine
Formula C20H6I4Na2O5
PubChem CID 12961638
InChIKey RAGZEDHHTPQLAI-UHFFFAOYSA-L
IUPAC name disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
Canonical SMILES C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+]
Isomeric SMILES C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)[O-])I)I)[O-])I.[Na+].[Na+]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 879.86 Volume 525.744 Density 1.673
nHA 5 nHD 0 nRot 0
nRing 5 MaxRing 14 nHet 11
Eye Irritation 0.901 fChar 0 nRig 27
Flexibility 0 Stereo Centers 0 TPSA 81.65
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) 879.86 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.162
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.016 H-HT 0.402 DILI 0.163
AMES 0.039 Rat Oral Acute Toxicity 0.971 FDAMDD 0.993
Skin Sensitization 0.898 Carcinogencity 0.11 Eye Corrosion 0.003
Eye Irritation 0.901 Respiratory Toxicity 0.945 Bioconcentration Factors 3.4
IGC50 5.902 LC50FM LC50DM 6.671
NR-AR 0 NR-AR-LBD 0.019 NR-AhR 0.736
NR-Aromatase 0.397 NR-ER 0.55 NR-ER-LBD 0.302
NR-PPAR-gamma 0.233 SR-ARE 0.85 SR-ATAD5 0.001
SR-HSE 0.809 SR-MMP 0.976
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16768 Neutrophil Chemotactic Response, Abnormal 1.0000056987e-05
TCMD10028 Hearing Loss, High-Frequency 1.0018533115e-03
TCMD03325 Bronchitis, Chronic 1.0040338933e-03
TCMD07611 Endometrial Hyperplasia 1.0064208522e-05
TCMD10022 Hearing Disorders 1.0076280758e-03
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