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Basic Information
Basic Information
Structure Compound Image
ID TCMI20413
Ingredient name methyl (3R)-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate
Formula C11H11NO3
PubChem CID 101784888
InChIKey JDKYMNFPRFYLKN-MRVPVSSYSA-N
IUPAC name methyl (3R)-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylate
Canonical SMILES COC(=O)C1CC2=CC=CC=C2NC1=O
Isomeric SMILES COC(=O)[C@@H]1CC2=CC=CC=C2NC1=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 205.07 Volume 205.885 Density 0.996
nHA 4 nHD 1 nRot 2
nRing 2 MaxRing 10 nHet 4
Eye Irritation 0.075 fChar 0 nRig 13
Flexibility 0.154 Stereo Centers 1 TPSA 55.4
logS -2.0 logP logD 1.0
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) 205.07 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.549
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.516 DILI 0.833
AMES 0.277 Rat Oral Acute Toxicity 0.113 FDAMDD 0.045
Skin Sensitization 0.667 Carcinogencity 0.244 Eye Corrosion 0.009
Eye Irritation 0.075 Respiratory Toxicity 0.351 Bioconcentration Factors 0.551
IGC50 3.007 LC50FM LC50DM 4.09
NR-AR 0.023 NR-AR-LBD 0.031 NR-AhR 0.916
NR-Aromatase 0.039 NR-ER 0.189 NR-ER-LBD 0.004
NR-PPAR-gamma 0.008 SR-ARE 0.045 SR-ATAD5 0.015
SR-HSE 0.041 SR-MMP 0.117
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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