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Basic Information
Basic Information
Structure Compound Image
ID TCMI09877
Ingredient name Bilibubin
Formula C33H36N4O6
PubChem CID 5799469
InChIKey BPYKTIZUTYGOLE-VVCLLGATSA-N
IUPAC name 3-[2-[[3-(2-carboxyethyl)-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Canonical SMILES CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
Isomeric SMILES CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 584.7 Volume 604.916 Density 0.966
nHA 10 nHD 6 nRot 12
nRing 4 MaxRing 5 nHet 10
Eye Irritation 0.006 fChar 0 nRig 28
Flexibility 0.429 Stereo Centers 0 TPSA 164.38
logS -5.0 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) 584.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 12 Yes
Quantitative estimation of drug-likeness  :  0.215
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.873 DILI 0.982
AMES 0.018 Rat Oral Acute Toxicity 0.912 FDAMDD 0.907
Skin Sensitization 0.274 Carcinogencity 0.444 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.907 Bioconcentration Factors 0.053
IGC50 4.634 LC50FM LC50DM 5.061
NR-AR 0.001 NR-AR-LBD 0.093 NR-AhR 0.66
NR-Aromatase 0.492 NR-ER 0.081 NR-ER-LBD 0.961
NR-PPAR-gamma 0.979 SR-ARE 0.951 SR-ATAD5 0.054
SR-HSE 0.111 SR-MMP 0.112
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11170 Hyperuricemia 1.0005547431e-02
TCMD04656 Chromophobe Renal Cell Carcinoma 1.0844612511e-04
TCMD18016 Papillary Renal Cell Carcinoma 1.0844612511e-04
TCMD04796 chronic leukemia 1.1245925736e-05
TCMD05782 Conventional (Clear Cell) Renal Cell Carcinoma 1.1673957572e-02
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