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Basic Information
Basic Information
Structure Compound Image
ID TCMI08454
Ingredient name L-Pyroglutamic acid
Formula C5H7NO3
PubChem CID 7405
InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-N
IUPAC name (2S)-5-oxopyrrolidine-2-carboxylic acid
Canonical SMILES C1CC(=O)NC1C(=O)O
Isomeric SMILES C1CC(=O)N[C@@H]1C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 129.115 Volume 118.574 Density 1.088
nHA 4 nHD 2 nRot 1
nRing 1 MaxRing 5 nHet 4
Eye Irritation 0.831 fChar 0 nRig 7
Flexibility 0.143 Stereo Centers 1 TPSA 66.4
logS 0.0 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) 129.115 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) -2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.494
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.008 H-HT 0.051 DILI 0.059
AMES 0.066 Rat Oral Acute Toxicity 0.015 FDAMDD 0.032
Skin Sensitization 0.409 Carcinogencity 0.122 Eye Corrosion 0.556
Eye Irritation 0.831 Respiratory Toxicity 0.1 Bioconcentration Factors 0.229
IGC50 2.376 LC50FM LC50DM 3.123
NR-AR 0.044 NR-AR-LBD 0.022 NR-AhR 0.009
NR-Aromatase 0.011 NR-ER 0.333 NR-ER-LBD 0.036
NR-PPAR-gamma 0.025 SR-ARE 0.036 SR-ATAD5 0.007
SR-HSE 0.024 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD20570 Retinitis 1.0010159233e-02
TCMD02874 Binswanger's Disease 1.0035779460e-05
TCMD06618 Developmental and Epileptic Encephalopathy 7 1.0035779460e-05
TCMD10134 Hemiplegic migraine 1.0035779460e-05
TCMD10922 Hyperferritinemia, hereditary, with congenital cataracts 1.0035779460e-05
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