N-[4-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-butyl]-acetamide

Details

• Internal ID: d3df6a79-c719-49ef-8494-b508fa21df6c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: N-[4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butyl]acetamide
• SMILES (Canonical): CC(=O)NCCCCN1C(=CC=C1C=O)CO
• SMILES (Isomeric): CC(=O)NCCCCN1C(=CC=C1C=O)CO
• InChI: InChI=1S/C12H18N2O3/c1-10(17)13-6-2-3-7-14-11(8-15)4-5-12(14)9-16/h4-5,8,16H,2-3,6-7,9H2,1H3,(H,13,17)
• InChI Key: KWGYXNAQPYHRSW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₃
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.13174244 g/mol
• Topological Polar Surface Area (TPSA): 71.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9370	93.70%
Caco-2	+	0.8062	80.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6616	66.16%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.7832	78.32%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8255	82.55%
P-glycoprotein inhibitior	-	0.9480	94.80%
P-glycoprotein substrate	+	0.6043	60.43%
CYP3A4 substrate	-	0.5098	50.98%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.8819	88.19%
CYP3A4 inhibition	-	0.7975	79.75%
CYP2C9 inhibition	-	0.8773	87.73%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.8249	82.49%
CYP2C8 inhibition	-	0.9472	94.72%
CYP inhibitory promiscuity	-	0.8816	88.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6688	66.88%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.7276	72.76%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5531	55.31%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9215	92.15%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8226	82.26%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	-	0.5235	52.35%
Androgen receptor binding	-	0.6037	60.37%
Thyroid receptor binding	+	0.5800	58.00%
Glucocorticoid receptor binding	-	0.6175	61.75%
Aromatase binding	-	0.8087	80.87%
PPAR gamma	+	0.6249	62.49%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.3951	39.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.16%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.03%	96.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	84.14%	84.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.00%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	83.53%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.64%	99.17%
CHEMBL5028	O14672	ADAM10	81.05%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.09%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25001029
• LOTUS: LTS0240745
• wikiData: Q104170654