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Basic Information
Basic Information
Structure Compound Image
ID TCMI28554
Ingredient name L-Methionine (R)-S-oxide
Formula C5H11NO3S
PubChem CID 10062737
InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N
IUPAC name (2S)-2-amino-4-[(R)-methylsulfinyl]butanoic acid
Canonical SMILES CS(=O)CCC(C(=O)O)N
Isomeric SMILES C[S@@](=O)CC[C@@H](C(=O)O)N
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 165.21 Volume 148.276 Density 1.113
nHA 4 nHD 3 nRot 4
nRing 0 MaxRing 0 nHet 5
Eye Irritation 0.264 fChar 0 nRig 2
Flexibility 2 Stereo Centers 2 TPSA 80.39
logS -1.0 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) 165.21 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.569
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.39 DILI 0.052
AMES 0.021 Rat Oral Acute Toxicity 0.015 FDAMDD 0.013
Skin Sensitization 0.349 Carcinogencity 0.42 Eye Corrosion 0.117
Eye Irritation 0.264 Respiratory Toxicity 0.054 Bioconcentration Factors 0.051
IGC50 2.221 LC50FM LC50DM 2.25
NR-AR 0.001 NR-AR-LBD 0.012 NR-AhR 0.009
NR-Aromatase 0.002 NR-ER 0.052 NR-ER-LBD 0.005
NR-PPAR-gamma 0.006 SR-ARE 0.605 SR-ATAD5 0.002
SR-HSE 0.001 SR-MMP 0.002
Basic Information
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