6-Hydroxy-7-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one

Details

• Internal ID: bac07ece-db7d-43af-8ebc-3306f962f10e
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: 6-hydroxy-7-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one
• InChI: InChI=1S/C9H13NO2/c1-5-7(11)4-6-2-3-10-9(12)8(5)6/h2-3,5-8,11H,4H2,1H3,(H,10,12)
• InChI Key: VQHOTRSZSLKCSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₂
• Molecular Weight: 167.20 g/mol
• Exact Mass: 167.094628657 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	-	0.5506	55.06%
Blood Brain Barrier	+	0.7879	78.79%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4058	40.58%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9457	94.57%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9539	95.39%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.8015	80.15%
CYP3A4 substrate	-	0.5872	58.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.8533	85.33%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9588	95.88%
CYP1A2 inhibition	-	0.7512	75.12%
CYP2C8 inhibition	-	0.9783	97.83%
CYP inhibitory promiscuity	-	0.8951	89.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.4978	49.78%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9843	98.43%
Skin irritation	-	0.6894	68.94%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7564	75.64%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6709	67.09%
skin sensitisation	-	0.8585	85.85%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	III	0.5965	59.65%
Estrogen receptor binding	-	0.9200	92.00%
Androgen receptor binding	-	0.5583	55.83%
Thyroid receptor binding	-	0.8332	83.32%
Glucocorticoid receptor binding	-	0.7888	78.88%
Aromatase binding	-	0.8951	89.51%
PPAR gamma	-	0.8078	80.78%
Honey bee toxicity	-	0.9080	90.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.9099	90.99%

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	90.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.88%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.14%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.85%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.41%	89.00%

Plants that contains it

• Strychnos variabilis

Cross-Links

• PubChem: 130020000
• LOTUS: LTS0194376
• wikiData: Q105291252