1-[2-(Furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid

Details

• Internal ID: 37aab5d0-d2cd-4c56-ac32-fc04a735fbf6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
• InChI: InChI=1S/C11H11NO5/c13-8(9-2-1-5-17-9)6-12-7(11(15)16)3-4-10(12)14/h1-2,5,7H,3-4,6H2,(H,15,16)
• InChI Key: IOAYUDNRXFKAMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₅
• Molecular Weight: 237.21 g/mol
• Exact Mass: 237.06372245 g/mol
• Topological Polar Surface Area (TPSA): 87.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6008	60.08%
Caco-2	-	0.6022	60.22%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8161	81.61%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9080	90.80%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	-	0.5156	51.56%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8524	85.24%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.8691	86.91%
CYP2D6 inhibition	-	0.9719	97.19%
CYP1A2 inhibition	-	0.8973	89.73%
CYP2C8 inhibition	-	0.8539	85.39%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6041	60.41%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8138	81.38%
Skin irritation	-	0.7755	77.55%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6571	65.71%
skin sensitisation	-	0.9144	91.44%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5760	57.60%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	-	0.7318	73.18%
Androgen receptor binding	-	0.6468	64.68%
Thyroid receptor binding	-	0.9052	90.52%
Glucocorticoid receptor binding	-	0.6060	60.60%
Aromatase binding	-	0.6827	68.27%
PPAR gamma	-	0.5585	55.85%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5945	59.45%

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	97.90%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL3891	P07384	Calpain 1	89.68%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.22%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.22%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.10%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.39%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.92%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.42%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85784939
• LOTUS: LTS0247424
• wikiData: Q104168960