2-(2-Carboxyethyl)-3-isoxazolin-5-one

Details

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Internal ID 4e4ace73-cda2-4099-9f32-f7c67bddbe22
Taxonomy Organoheterocyclic compounds > Azoles > Isoxazoles
IUPAC Name 3-(5-oxo-1,2-oxazol-2-yl)propanoic acid
SMILES (Canonical) C1=CN(OC1=O)CCC(=O)O
SMILES (Isomeric) C1=CN(OC1=O)CCC(=O)O
InChI InChI=1S/C6H7NO4/c8-5(9)1-3-7-4-2-6(10)11-7/h2,4H,1,3H2,(H,8,9)
InChI Key VMNRJSTVDJEIPJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C6H7NO4
Molecular Weight 157.12 g/mol
Exact Mass 157.03750770 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.08
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2-Carboxyethyl)-3-isoxazolin-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9552 95.52%
Caco-2 - 0.5760 57.60%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6952 69.52%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.9459 94.59%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7862 78.62%
BSEP inhibitior - 0.9528 95.28%
P-glycoprotein inhibitior - 0.9876 98.76%
P-glycoprotein substrate - 0.9868 98.68%
CYP3A4 substrate - 0.7273 72.73%
CYP2C9 substrate - 0.5894 58.94%
CYP2D6 substrate - 0.9029 90.29%
CYP3A4 inhibition - 0.8146 81.46%
CYP2C9 inhibition - 0.8719 87.19%
CYP2C19 inhibition - 0.8792 87.92%
CYP2D6 inhibition - 0.9046 90.46%
CYP1A2 inhibition - 0.7412 74.12%
CYP2C8 inhibition - 0.9876 98.76%
CYP inhibitory promiscuity - 0.9793 97.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5072 50.72%
Eye corrosion - 0.9537 95.37%
Eye irritation + 0.9416 94.16%
Skin irritation - 0.7306 73.06%
Skin corrosion - 0.8833 88.33%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7727 77.27%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.7533 75.33%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7778 77.78%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding - 0.9670 96.70%
Androgen receptor binding - 0.7619 76.19%
Thyroid receptor binding - 0.8687 86.87%
Glucocorticoid receptor binding - 0.8057 80.57%
Aromatase binding - 0.8350 83.50%
PPAR gamma - 0.6638 66.38%
Honey bee toxicity - 0.9825 98.25%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.8200 82.00%
Fish aquatic toxicity - 0.8070 80.70%

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
CHEMBL4040 P28482 MAP kinase ERK2 94.18% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.93% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.79% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.44% 95.56%
CHEMBL4208 P20618 Proteasome component C5 82.28% 90.00%

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.
Lathyrus odoratus

Cross-Links

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PubChem 86255867
LOTUS LTS0229621
wikiData Q105289099