2-[2-(Ethoxymethyl)-5-formylpyrrol-1-yl]acetic acid

Details

• Internal ID: 7507af54-455c-45eb-b03a-e0f1f1ad4eb0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[2-(ethoxymethyl)-5-formylpyrrol-1-yl]acetic acid
• SMILES (Canonical): CCOCC1=CC=C(N1CC(=O)O)C=O
• SMILES (Isomeric): CCOCC1=CC=C(N1CC(=O)O)C=O
• InChI: InChI=1S/C10H13NO4/c1-2-15-7-9-4-3-8(6-12)11(9)5-10(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
• InChI Key: WUNJQRZIHOPPEZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.21 g/mol
• Exact Mass: 211.08445790 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	+	0.7555	75.55%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5669	56.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8659	86.59%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	-	0.5572	55.72%
CYP2C9 substrate	-	0.6350	63.50%
CYP2D6 substrate	-	0.9267	92.67%
CYP3A4 inhibition	-	0.9777	97.77%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.8552	85.52%
CYP1A2 inhibition	-	0.7010	70.10%
CYP2C8 inhibition	-	0.8587	85.87%
CYP inhibitory promiscuity	-	0.8948	89.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5767	57.67%
Eye corrosion	-	0.9732	97.32%
Eye irritation	+	0.9209	92.09%
Skin irritation	-	0.7176	71.76%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6703	67.03%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7388	73.88%
Acute Oral Toxicity (c)	III	0.5735	57.35%
Estrogen receptor binding	+	0.8126	81.26%
Androgen receptor binding	-	0.6796	67.96%
Thyroid receptor binding	-	0.7085	70.85%
Glucocorticoid receptor binding	-	0.7072	70.72%
Aromatase binding	-	0.5452	54.52%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9555	95.55%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.6399	63.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	83.49%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163192586
• LOTUS: LTS0253862
• wikiData: Q105313161