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Basic Information
Basic Information
Structure Compound Image
ID TCMI02553
Ingredient name (E)-1-(5,6-Dihydroxy-1H-indol-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Formula C17H13NO4
PubChem CID 155291779
InChIKey FXRINUVHNQLUQK-ZZXKWVIFSA-N
IUPAC name (E)-1-(5,6-dihydroxyindol-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Canonical SMILES C1=CC(=CC=C1C=CC(=O)N2C=CC3=CC(=C(C=C32)O)O)O
Isomeric SMILES C1=CC(=CC=C1/C=C/C(=O)N2C=CC3=CC(=C(C=C32)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 295.294 Volume 299.348 Density 0.986
nHA 5 nHD 3 nRot 3
nRing 3 MaxRing 9 nHet 5
Eye Irritation 0.875 fChar 0 nRig 18
Flexibility 0.167 Stereo Centers 0 TPSA 82.69
logS -4.0 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) 295.294 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.501
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.058 H-HT 0.103 DILI 0.937
AMES 0.558 Rat Oral Acute Toxicity 0.187 FDAMDD 0.882
Skin Sensitization 0.938 Carcinogencity 0.78 Eye Corrosion 0.004
Eye Irritation 0.875 Respiratory Toxicity 0.467 Bioconcentration Factors 1.035
IGC50 4.795 LC50FM LC50DM 5.088
NR-AR 0.632 NR-AR-LBD 0.9 NR-AhR 0.95
NR-Aromatase 0.926 NR-ER 0.973 NR-ER-LBD 0.991
NR-PPAR-gamma 0.838 SR-ARE 0.951 SR-ATAD5 0.982
SR-HSE 0.908 SR-MMP 0.983
Basic Information
Related Targets
Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD12461 ischemic colitis 1.7746947082e-02
TCMD01659 Anorexia Nervosa 2.1670603141e-02
TCMD14357 Marijuana Abuse 2.6783195248e-02
TCMD04204 Cerebrovascular accident 3.5094352878e-02
TCMD05727 Congestive heart failure 3.8081603285e-02
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