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Basic Information
Basic Information
Structure Compound Image
ID TCMI03782
Ingredient name 1,4-Naphthoquinone, 6-ethyl-2,5-dihydroxy-
Formula C12H10O4
PubChem CID 612788
InChIKey PZKNMZDIDHROML-UHFFFAOYSA-N
IUPAC name 6-ethyl-4,5-dihydroxynaphthalene-1,2-dione
Canonical SMILES CCC1=C(C2=C(C=C1)C(=O)C(=O)C=C2O)O
Isomeric SMILES CCC1=C(C2=C(C=C1)C(=O)C(=O)C=C2O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 218.2 Volume 218.338 Density 0.999
nHA 4 nHD 2 nRot 1
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.334 fChar 0 nRig 13
Flexibility 0.077 Stereo Centers 0 TPSA 74.6
logS -3.0 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) 218.2 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  :  0.702
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.007 H-HT 0.791 DILI 0.97
AMES 0.87 Rat Oral Acute Toxicity 0.935 FDAMDD 0.018
Skin Sensitization 0.426 Carcinogencity 0.79 Eye Corrosion 0.005
Eye Irritation 0.334 Respiratory Toxicity 0.79 Bioconcentration Factors 0.332
IGC50 4.533 LC50FM LC50DM 4.3
NR-AR 0.013 NR-AR-LBD 0.049 NR-AhR 0.914
NR-Aromatase 0.042 NR-ER 0.239 NR-ER-LBD 0.025
NR-PPAR-gamma 0.352 SR-ARE 0.729 SR-ATAD5 0.439
SR-HSE 0.054 SR-MMP 0.761
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13820 Lymphoma, Large-Cell, Follicular 1.0001494034e-02
TCMD03001 Blood Loss, Surgical 1.0013921558e-02
TCMD03781 Carney Complex 1.0013921558e-02
TCMD05648 Congenital ichthyosis 1.0013921558e-02
TCMD07099 dowling-degos disease 1.0013921558e-02
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