1H-Pyrrole-2-carboxylic acid, 4,5-dihydro-5-oxo-

Details

• Internal ID: 0dc4f712-7274-4662-859c-e8627e028868
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-oxo-1,3-dihydropyrrole-5-carboxylic acid
• InChI: InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1H,2H2,(H,6,7)(H,8,9)
• InChI Key: UKUHCFOPVAFYIJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₅NO₃
• Molecular Weight: 127.10 g/mol
• Exact Mass: 127.026943022 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 192878-36-7
• DTXSID70429486

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9683	96.83%
Caco-2	-	0.7124	71.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6951	69.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9709	97.09%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9846	98.46%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9831	98.31%
CYP3A4 substrate	-	0.7496	74.96%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.9826	98.26%
CYP2C9 inhibition	-	0.9203	92.03%
CYP2C19 inhibition	-	0.9433	94.33%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.9554	95.54%
CYP2C8 inhibition	-	0.9943	99.43%
CYP inhibitory promiscuity	-	0.9904	99.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9622	96.22%
Eye irritation	+	0.9417	94.17%
Skin irritation	-	0.8031	80.31%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8601	86.01%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6624	66.24%
skin sensitisation	-	0.8897	88.97%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6321	63.21%
Acute Oral Toxicity (c)	III	0.6896	68.96%
Estrogen receptor binding	-	0.9576	95.76%
Androgen receptor binding	-	0.8108	81.08%
Thyroid receptor binding	-	0.8952	89.52%
Glucocorticoid receptor binding	-	0.9065	90.65%
Aromatase binding	-	0.8311	83.11%
PPAR gamma	-	0.7003	70.03%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.7951	79.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.44%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.30%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.65%	93.00%

Plants that contains it

• Iris pseudacorus

Cross-Links

• PubChem: 9543309
• LOTUS: LTS0145018
• wikiData: Q82242518