Ulupyrinone

Details

• Internal ID: ffff18bf-30af-4e90-b5aa-9adad3465f49
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 4-(1-hydroxypropyl)-6,7-dihydrocyclopenta[c]pyridin-5-one
• InChI: InChI=1S/C11H13NO2/c1-2-9(13)8-6-12-5-7-3-4-10(14)11(7)8/h5-6,9,13H,2-4H2,1H3
• InChI Key: FWQYDMWJNPVGLM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₂
• Molecular Weight: 191.23 g/mol
• Exact Mass: 191.094628657 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8007	80.07%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7255	72.55%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9670	96.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7268	72.68%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	-	0.6320	63.20%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8038	80.38%
CYP3A4 inhibition	-	0.6970	69.70%
CYP2C9 inhibition	-	0.8599	85.99%
CYP2C19 inhibition	-	0.6565	65.65%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	+	0.7529	75.29%
CYP2C8 inhibition	-	0.9136	91.36%
CYP inhibitory promiscuity	-	0.8620	86.20%
UGT catelyzed	+	0.6159	61.59%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6207	62.07%
Eye corrosion	-	0.9687	96.87%
Eye irritation	-	0.8414	84.14%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7272	72.72%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.5720	57.20%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5775	57.75%
Acute Oral Toxicity (c)	III	0.7437	74.37%
Estrogen receptor binding	-	0.7976	79.76%
Androgen receptor binding	-	0.7687	76.87%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.7184	71.84%
Aromatase binding	-	0.8841	88.41%
PPAR gamma	-	0.7304	73.04%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.9774	97.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.56%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.93%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.08%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15340734
• LOTUS: LTS0104700
• wikiData: Q77560402