Azetidine-2-carboxylate

Details

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Internal ID d56dcfb0-435d-4049-b4e2-b87955dcd0d6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
IUPAC Name azetidin-1-ium-2-carboxylate
SMILES (Canonical) C1C[NH2+]C1C(=O)[O-]
SMILES (Isomeric) C1C[NH2+]C1C(=O)[O-]
InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)
InChI Key IADUEWIQBXOCDZ-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C4H7NO2
Molecular Weight 101.10 g/mol
Exact Mass 101.047678466 g/mol
Topological Polar Surface Area (TPSA) 56.70 Ų
XlogP -2.10
Atomic LogP (AlogP) -2.93
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Azetidine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9903 99.03%
Caco-2 - 0.8690 86.90%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.7877 78.77%
OATP2B1 inhibitior - 0.8343 83.43%
OATP1B1 inhibitior + 0.9641 96.41%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9735 97.35%
P-glycoprotein inhibitior - 0.9913 99.13%
P-glycoprotein substrate - 0.9893 98.93%
CYP3A4 substrate - 0.6705 67.05%
CYP2C9 substrate - 0.6077 60.77%
CYP2D6 substrate - 0.8174 81.74%
CYP3A4 inhibition - 0.9808 98.08%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9206 92.06%
CYP2D6 inhibition - 0.9293 92.93%
CYP1A2 inhibition - 0.8269 82.69%
CYP2C8 inhibition - 0.9803 98.03%
CYP inhibitory promiscuity - 0.9961 99.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.7439 74.39%
Eye irritation + 0.9511 95.11%
Skin irritation + 0.4903 49.03%
Skin corrosion - 0.5117 51.17%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8340 83.40%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.9264 92.64%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6352 63.52%
Acute Oral Toxicity (c) III 0.4259 42.59%
Estrogen receptor binding - 0.9369 93.69%
Androgen receptor binding - 0.7998 79.98%
Thyroid receptor binding - 0.9069 90.69%
Glucocorticoid receptor binding - 0.9272 92.72%
Aromatase binding - 0.8969 89.69%
PPAR gamma - 0.8565 85.65%
Honey bee toxicity - 0.9285 92.85%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.9889 98.89%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.11% 92.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Beta vulgaris
Convallaria keiskei
Polygonatum cyrtonema
Polygonatum odoratum
Polygonatum sibiricum

Cross-Links

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PubChem 5248351
NPASS NPC155156