2-Formyl-5-(hydroxymethyl)-1H-pyrrole-1-butyric acid

Details

• Internal ID: 2751ca9a-7bb1-4538-9029-09a969ca391c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid
• SMILES (Canonical): C1=C(N(C(=C1)C=O)CCCC(=O)O)CO
• SMILES (Isomeric): C1=C(N(C(=C1)C=O)CCCC(=O)O)CO
• InChI: InChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15)
• InChI Key: WNNGLHOQCHCQFK-UHFFFAOYSA-N
• Popularity: 5 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): 79.50 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• SCHEMBL6410185
• 2-Formyl-5-(hydroxymethyl)-1H-pyrrole-1-butyric acid
• 2-formyl-5-(hydroxymethyl)-1h-pyrrole-1-butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8506	85.06%
Caco-2	+	0.5137	51.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7608	76.08%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6612	66.12%
BSEP inhibitior	-	0.9074	90.74%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.8982	89.82%
CYP3A4 substrate	-	0.6191	61.91%
CYP2C9 substrate	-	0.8205	82.05%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.9420	94.20%
CYP2C9 inhibition	-	0.9463	94.63%
CYP2C19 inhibition	-	0.9365	93.65%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.8576	85.76%
CYP2C8 inhibition	-	0.9098	90.98%
CYP inhibitory promiscuity	-	0.9480	94.80%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6416	64.16%
Eye corrosion	-	0.9735	97.35%
Eye irritation	+	0.9028	90.28%
Skin irritation	-	0.7059	70.59%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8422	84.22%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9304	93.04%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8829	88.29%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	-	0.5948	59.48%
Androgen receptor binding	-	0.8039	80.39%
Thyroid receptor binding	-	0.7553	75.53%
Glucocorticoid receptor binding	-	0.4829	48.29%
Aromatase binding	-	0.8098	80.98%
PPAR gamma	+	0.6009	60.09%
Honey bee toxicity	-	0.9778	97.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.5848	58.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	85.18%	98.00%
CHEMBL1781	P11387	DNA topoisomerase I	83.17%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.92%	96.00%

Plants that contains it

• Allium fistulosum
• Iris spuria
• Kitagawia praeruptora
• Ligusticum striatum
• Lycium chinense
• Morus alba

Cross-Links

• PubChem: 10198218
• NPASS: NPC232001
• LOTUS: LTS0267573
• wikiData: Q105309182