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Basic Information
Basic Information
Structure Compound Image
ID TCMI17696
Ingredient name Azetidine-2-carboxylate
Formula C4H7NO2
PubChem CID 5248351
InChIKey IADUEWIQBXOCDZ-UHFFFAOYSA-N
IUPAC name azetidin-1-ium-2-carboxylate
Canonical SMILES C1C[NH2+]C1C(=O)[O-]
Isomeric SMILES C1C[NH2+]C1C(=O)[O-]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 101.1 Volume 95.125 Density 1.062
nHA 3 nHD 2 nRot 1
nRing 1 MaxRing 4 nHet 3
Eye Irritation 0.304 fChar 0 nRig 5
Flexibility 0.2 Stereo Centers 1 TPSA 56.74
logS 0.0 logP logD -2.0
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) 101.1 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  :  0.384
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.016 H-HT 0.283 DILI 0.017
AMES 0.181 Rat Oral Acute Toxicity 0.055 FDAMDD 0.056
Skin Sensitization 0.656 Carcinogencity 0.13 Eye Corrosion 0.707
Eye Irritation 0.304 Respiratory Toxicity 0.703 Bioconcentration Factors 0.187
IGC50 2.135 LC50FM LC50DM 3.308
NR-AR 0.051 NR-AR-LBD 0.01 NR-AhR 0.009
NR-Aromatase 0.003 NR-ER 0.174 NR-ER-LBD 0.008
NR-PPAR-gamma 0.004 SR-ARE 0.018 SR-ATAD5 0.008
SR-HSE 0.044 SR-MMP 0.004
Basic Information
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