methyl 7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate

Details

• Internal ID: b6d25831-61dc-459e-815b-2270a4adf520
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
• InChI: InChI=1S/C11H13NO2/c1-7-3-4-8-9(7)5-12-6-10(8)11(13)14-2/h5-7H,3-4H2,1-2H3
• InChI Key: FORKLOMIMDQBPQ-UHFFFAOYSA-N
• Popularity: 0 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): 39.20 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6256	62.56%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5424	54.24%
OATP2B1 inhibitior	-	0.8657	86.57%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7676	76.76%
P-glycoprotein inhibitior	-	0.9756	97.56%
P-glycoprotein substrate	-	0.8530	85.30%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	-	0.6257	62.57%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.8065	80.65%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.6824	68.24%
CYP2D6 inhibition	-	0.8658	86.58%
CYP1A2 inhibition	+	0.6471	64.71%
CYP2C8 inhibition	-	0.5863	58.63%
CYP inhibitory promiscuity	-	0.8730	87.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6527	65.27%
Eye corrosion	-	0.9459	94.59%
Eye irritation	-	0.7349	73.49%
Skin irritation	-	0.5508	55.08%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4811	48.11%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5151	51.51%
skin sensitisation	-	0.6871	68.71%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6186	61.86%
Acute Oral Toxicity (c)	III	0.5733	57.33%
Estrogen receptor binding	-	0.9487	94.87%
Androgen receptor binding	-	0.8036	80.36%
Thyroid receptor binding	-	0.6687	66.87%
Glucocorticoid receptor binding	-	0.8021	80.21%
Aromatase binding	-	0.9271	92.71%
PPAR gamma	-	0.8805	88.05%
Honey bee toxicity	-	0.9555	95.55%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.4893	48.93%

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	97.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.48%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	85.68%	91.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.28%	97.53%
CHEMBL2535	P11166	Glucose transporter	83.80%	98.75%
CHEMBL5028	O14672	ADAM10	82.35%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.15%	91.07%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.41%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

• Castilleja rhexifolia

Cross-Links

• PubChem: 14378639
• LOTUS: LTS0104006
• wikiData: Q104998903