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Basic Information
Basic Information
Structure Compound Image
ID TCMI24435
Ingredient name Glyburide
Formula C23H28ClN3O5S
PubChem CID 3488
InChIKey ZNNLBTZKUZBEKO-UHFFFAOYSA-N
IUPAC name 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide
Canonical SMILES COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
Isomeric SMILES COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 493.14 Volume 470.265 Density 1.049
nHA 8 nHD 3 nRot 11
nRing 3 MaxRing 6 nHet 10
Eye Irritation 0.006 fChar 0 nRig 22
Flexibility 0.5 Stereo Centers 0 TPSA 113.6
logS -5.0 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) 493.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.519
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.218 H-HT 0.442 DILI 0.975
AMES 0.008 Rat Oral Acute Toxicity 0.019 FDAMDD 0.906
Skin Sensitization 0.096 Carcinogencity 0.023 Eye Corrosion 0.003
Eye Irritation 0.006 Respiratory Toxicity 0.002 Bioconcentration Factors 0.222
IGC50 3.656 LC50FM LC50DM 3.769
NR-AR 0.132 NR-AR-LBD 0.005 NR-AhR 0.074
NR-Aromatase 0.004 NR-ER 0.245 NR-ER-LBD 0.006
NR-PPAR-gamma 0.013 SR-ARE 0.424 SR-ATAD5 0.007
SR-HSE 0.006 SR-MMP 0.517
Basic Information
Related Targets
Basic Information
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