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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Lathyrus odoratus

Cross-Links

• PubChem: 86255867
• LOTUS: LTS0229621
• wikiData: Q105289099