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Basic Information
Basic Information
Structure Compound Image
ID TCMI03625
Ingredient name 1,3-Benzenediol, 5-(2-benzofuranyl)-
Formula C14H10O3
PubChem CID 641363
InChIKey ZZTDCNYCFAJAMX-UHFFFAOYSA-N
IUPAC name 5-(1-benzofuran-2-yl)benzene-1,3-diol
Canonical SMILES C1=CC=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O
Isomeric SMILES C1=CC=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 226.23 Volume 232.946 Density 0.97
nHA 3 nHD 2 nRot 1
nRing 3 MaxRing 9 nHet 3
Eye Irritation 0.957 fChar 0 nRig 16
Flexibility 0.062 Stereo Centers 0 TPSA 53.6
logS -3.0 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) 226.23 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.667
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.058 H-HT 0.089 DILI 0.622
AMES 0.12 Rat Oral Acute Toxicity 0.259 FDAMDD 0.808
Skin Sensitization 0.934 Carcinogencity 0.2 Eye Corrosion 0.055
Eye Irritation 0.957 Respiratory Toxicity 0.431 Bioconcentration Factors 1.134
IGC50 4.549 LC50FM LC50DM 5.092
NR-AR 0.592 NR-AR-LBD 0.196 NR-AhR 0.972
NR-Aromatase 0.731 NR-ER 0.984 NR-ER-LBD 0.982
NR-PPAR-gamma 0.018 SR-ARE 0.947 SR-ATAD5 0.863
SR-HSE 0.529 SR-MMP 0.977
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00688 Adenoid Squamous Cell Carcinoma 1.0136194666e-02
TCMD02562 Bartholin's Gland Adenoid Cystic Carcinoma 1.0136194666e-02
TCMD03197 Breast Adenoid Cystic Carcinoma 1.0136194666e-02
TCMD03855 CATARACT 38 1.0136194666e-02
TCMD04234 Cervical Adenoid Cystic Carcinoma 1.0136194666e-02
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