(7S,7aR)-3-acetyl-7-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one

Details

• Internal ID: 3b33f165-4749-410b-b80f-a8c417eda822
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyridines
• IUPAC Name: (7S,7aR)-3-acetyl-7-methyl-1,4,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-2-one
• InChI: InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14)/t5-,8+/m0/s1
• InChI Key: DAMBAJDWLIFTNW-YLWLKBPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₂O₂
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.105527694 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.04
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.5620	56.20%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6456	64.56%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8841	88.41%
P-glycoprotein inhibitior	-	0.9368	93.68%
P-glycoprotein substrate	-	0.6946	69.46%
CYP3A4 substrate	-	0.5516	55.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.9728	97.28%
CYP2C9 inhibition	-	0.7777	77.77%
CYP2C19 inhibition	-	0.8051	80.51%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	-	0.6637	66.37%
CYP2C8 inhibition	-	0.9704	97.04%
CYP inhibitory promiscuity	-	0.8246	82.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5749	57.49%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.8166	81.66%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5146	51.46%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8543	85.43%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5621	56.21%
Acute Oral Toxicity (c)	III	0.5751	57.51%
Estrogen receptor binding	-	0.7420	74.20%
Androgen receptor binding	-	0.6900	69.00%
Thyroid receptor binding	-	0.6198	61.98%
Glucocorticoid receptor binding	-	0.8280	82.80%
Aromatase binding	-	0.8463	84.63%
PPAR gamma	-	0.8893	88.93%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.7044	70.44%

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	94.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.29%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.81%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.96%	94.80%
CHEMBL255	P29275	Adenosine A2b receptor	83.22%	98.59%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.16%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.86%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.13%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10774183
• LOTUS: LTS0097656
• wikiData: Q104973673