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Basic Information
Basic Information
Structure Compound Image
ID TCMI28410
Ingredient name Mefenamic Acid
Formula C15H15NO2
PubChem CID 4044
InChIKey HYYBABOKPJLUIN-UHFFFAOYSA-N
IUPAC name 2-(2,3-dimethylanilino)benzoic acid
Canonical SMILES CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
Isomeric SMILES CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 241.29 Volume 261.005 Density 0.924
nHA 3 nHD 2 nRot 3
nRing 2 MaxRing 6 nHet 3
Eye Irritation 0.388 fChar 0 nRig 13
Flexibility 0.231 Stereo Centers 0 TPSA 49.33
logS -4.0 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) 241.29 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.86
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.043 H-HT 0.405 DILI 0.983
AMES 0.023 Rat Oral Acute Toxicity 0.932 FDAMDD 0.073
Skin Sensitization 0.635 Carcinogencity 0.164 Eye Corrosion 0.006
Eye Irritation 0.388 Respiratory Toxicity 0.874 Bioconcentration Factors 0.466
IGC50 2.846 LC50FM LC50DM 3.667
NR-AR 0.234 NR-AR-LBD 0.004 NR-AhR 0.907
NR-Aromatase 0.018 NR-ER 0.223 NR-ER-LBD 0.01
NR-PPAR-gamma 0.123 SR-ARE 0.147 SR-ATAD5 0.021
SR-HSE 0.582 SR-MMP 0.779
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13931 Macular dystrophy, corneal type 1 1.0137087876e-02
TCMD03582 Carcinoma of larynx 1.0296196224e-02
TCMD19593 Prostate cancer recurrent 1.0382408726e-02
TCMD04661 Chronic active hepatitis C 1.0446389398e-02
TCMD09414 Generalized Lipodystrophy 1.0446389398e-02
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