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Basic Information
Basic Information
Structure Compound Image
ID TCMI21691
Ingredient name 2,5-Dihydroxy-4-methoxy-9H-fluoren-9-one
Formula C14H10O4
PubChem CID 10879298
InChIKey BNLICISMBGNGFN-UHFFFAOYSA-N
IUPAC name 2,5-dihydroxy-4-methoxyfluoren-9-one
Canonical SMILES COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
Isomeric SMILES COC1=CC(=CC2=C1C3=C(C2=O)C=CC=C3O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 242.23 Volume 241.737 Density 1.001
nHA 4 nHD 2 nRot 1
nRing 3 MaxRing 13 nHet 4
Eye Irritation 0.959 fChar 0 nRig 16
Flexibility 0.062 Stereo Centers 0 TPSA 66.76
logS -5.0 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) 242.23 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 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  :  0.687
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.051 DILI 0.92
AMES 0.875 Rat Oral Acute Toxicity 0.237 FDAMDD 0.513
Skin Sensitization 0.105 Carcinogencity 0.371 Eye Corrosion 0.005
Eye Irritation 0.959 Respiratory Toxicity 0.174 Bioconcentration Factors 1.654
IGC50 4.931 LC50FM LC50DM 6.792
NR-AR 0.016 NR-AR-LBD 0.253 NR-AhR 0.986
NR-Aromatase 0.529 NR-ER 0.919 NR-ER-LBD 0.927
NR-PPAR-gamma 0.877 SR-ARE 0.913 SR-ATAD5 0.766
SR-HSE 0.347 SR-MMP 0.968
Basic Information
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