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Basic Information
Basic Information
Structure Compound Image
ID TCMI03597
Ingredient name 1,3,6-Trihydroxy-2-methylanthracene-9,10-dione
Formula C15H10O5
PubChem CID 5319801
InChIKey JKJVBHYKKRDSPP-UHFFFAOYSA-N
IUPAC name 1,3,6-trihydroxy-2-methylanthracene-9,10-dione
Canonical SMILES CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
Isomeric SMILES CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)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 3 nRot 0
nRing 3 MaxRing 14 nHet 5
Eye Irritation 0.947 fChar 0 nRig 18
Flexibility 0 Stereo Centers 0 TPSA 94.83
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) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.579
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.018 H-HT 0.059 DILI 0.89
AMES 0.847 Rat Oral Acute Toxicity 0.098 FDAMDD 0.827
Skin Sensitization 0.561 Carcinogencity 0.618 Eye Corrosion 0.004
Eye Irritation 0.947 Respiratory Toxicity 0.047 Bioconcentration Factors 1.668
IGC50 5.33 LC50FM LC50DM 6.708
NR-AR 0.258 NR-AR-LBD 0.582 NR-AhR 0.984
NR-Aromatase 0.794 NR-ER 0.977 NR-ER-LBD 0.98
NR-PPAR-gamma 0.831 SR-ARE 0.953 SR-ATAD5 0.767
SR-HSE 0.334 SR-MMP 0.993
Basic Information
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