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Basic Information
Basic Information
Structure Compound Image
ID TCMI18437
Ingredient name Brilliant green
Formula C27H34N2O4S
PubChem CID 12449
InChIKey NNBFNNNWANBMTI-UHFFFAOYSA-M
IUPAC name [4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;hydrogen sulfate
Canonical SMILES CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]
Isomeric SMILES CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3.OS(=O)(=O)[O-]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 482.6 Volume 507.734 Density 0.95
nHA 6 nHD 1 nRot 7
nRing 3 MaxRing 6 nHet 7
Eye Irritation 0.363 fChar 0 nRig 22
Flexibility 0.318 Stereo Centers 0 TPSA 83.68
logS -2.0 logP logD 2.0
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) 482.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.343
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.221 H-HT 0.03 DILI 0.098
AMES 0.971 Rat Oral Acute Toxicity 0.631 FDAMDD 0.902
Skin Sensitization 0.935 Carcinogencity 0.974 Eye Corrosion 0.009
Eye Irritation 0.363 Respiratory Toxicity 0.984 Bioconcentration Factors 1.279
IGC50 4.496 LC50FM LC50DM 6.985
NR-AR 0 NR-AR-LBD 0.876 NR-AhR 0.762
NR-Aromatase 0.995 NR-ER 0.378 NR-ER-LBD 0.64
NR-PPAR-gamma 0.933 SR-ARE 0.961 SR-ATAD5 0.802
SR-HSE 0.063 SR-MMP 0.97
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00684 Adenoid cystic carcinoma of salivary gland 1.0013984161e-02
TCMD08317 exudative macular degeneration 1.0013984161e-02
TCMD00011 17-Hydroxysteroid Dehydrogenase Deficiency 1.0019887927e-03
TCMD01599 Angiodysplasia of Intestine 1.0019887927e-03
TCMD03989 Central nervous system depression (disorder) 1.0019887927e-03
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