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Basic Information
Basic Information
Structure Compound Image
ID TCMI03656
Ingredient name 1,3-Dihydroxy-2-methoxyanthracene-9,10-dione
Formula C15H10O5
PubChem CID 146101
InChIKey JHNIAAKMKICMPB-UHFFFAOYSA-N
IUPAC name 1,3-dihydroxy-2-methoxyanthracene-9,10-dione
Canonical SMILES COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Isomeric SMILES COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 270.24 Volume 265.186 Density 1.018
nHA 5 nHD 2 nRot 1
nRing 3 MaxRing 14 nHet 5
Eye Irritation 0.939 fChar 0 nRig 18
Flexibility 0.056 Stereo Centers 0 TPSA 83.83
logS -4.0 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) 270.24 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.705
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.025 H-HT 0.047 DILI 0.933
AMES 0.867 Rat Oral Acute Toxicity 0.179 FDAMDD 0.386
Skin Sensitization 0.166 Carcinogencity 0.853 Eye Corrosion 0.004
Eye Irritation 0.939 Respiratory Toxicity 0.075 Bioconcentration Factors 1.747
IGC50 5.021 LC50FM LC50DM 6.823
NR-AR 0.014 NR-AR-LBD 0.405 NR-AhR 0.974
NR-Aromatase 0.627 NR-ER 0.823 NR-ER-LBD 0.845
NR-PPAR-gamma 0.946 SR-ARE 0.935 SR-ATAD5 0.82
SR-HSE 0.278 SR-MMP 0.972
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12347 Intrahepatic Cholangiocarcinoma 1.0005113829e-02
TCMD14339 Marek Disease 1.0033423735e-04
TCMD02023 Asthma, Aspirin-Induced 1.0154318476e-03
TCMD12955 Laryngeal Squamous Cell Carcinoma 1.0177075754e-02
TCMD15862 Myeloid Leukemia, Chronic 1.0267536938e-05
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