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Basic Information
Basic Information
Structure Compound Image
ID TCMI27129
Ingredient name l-proline
Formula C5H9NO2
PubChem CID 145742
InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N
IUPAC name (2S)-pyrrolidine-2-carboxylic acid
Canonical SMILES C1CC(NC1)C(=O)O
Isomeric SMILES C1C[C@H](NC1)C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 115.132 Volume 112.421 Density 1.023
nHA 3 nHD 2 nRot 1
nRing 1 MaxRing 5 nHet 3
Eye Irritation 0.967 fChar 0 nRig 6
Flexibility 0.167 Stereo Centers 1 TPSA 49.33
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) 115.132 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) -3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.498
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.009 H-HT 0.306 DILI 0.05
AMES 0.176 Rat Oral Acute Toxicity 0.24 FDAMDD 0.114
Skin Sensitization 0.473 Carcinogencity 0.427 Eye Corrosion 0.955
Eye Irritation 0.967 Respiratory Toxicity 0.45 Bioconcentration Factors 0.32
IGC50 2.504 LC50FM LC50DM 3.39
NR-AR 0.009 NR-AR-LBD 0.004 NR-AhR 0.01
NR-Aromatase 0.004 NR-ER 0.114 NR-ER-LBD 0.006
NR-PPAR-gamma 0.007 SR-ARE 0.034 SR-ATAD5 0.011
SR-HSE 0.01 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12347 Intrahepatic Cholangiocarcinoma 1.0003445936e-02
TCMD13828 Lymphoma, Non-Hodgkin, Familial 1.0003445936e-02
TCMD03571 Carcinoma in situ of stomach 1.0036988530e-05
TCMD09870 Graves Disease 1.0068012674e-03
TCMD11021 Hyperparathyroidism 1.0090282905e-02
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