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

Details

• Internal ID: ed1da917-6108-4537-a656-7c2c96497183
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 7-methyl-5H-cyclopenta[c]pyridine-4-carboxylate
• SMILES (Canonical): CC1=CCC2=C(C=NC=C12)C(=O)OC
• SMILES (Isomeric): CC1=CCC2=C(C=NC=C12)C(=O)OC
• InChI: InChI=1S/C11H11NO2/c1-7-3-4-8-9(7)5-12-6-10(8)11(13)14-2/h3,5-6H,4H2,1-2H3
• InChI Key: GXXNJJSHWKAZDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₂
• Molecular Weight: 189.21 g/mol
• Exact Mass: 189.078978594 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.83
• 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	+	1.0000	100.00%
Caco-2	+	0.7205	72.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5522	55.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7844	78.44%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	-	0.5178	51.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.5263	52.63%
CYP2C9 inhibition	-	0.6282	62.82%
CYP2C19 inhibition	+	0.5615	56.15%
CYP2D6 inhibition	-	0.7199	71.99%
CYP1A2 inhibition	+	0.6464	64.64%
CYP2C8 inhibition	-	0.6773	67.73%
CYP inhibitory promiscuity	+	0.5084	50.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8410	84.10%
Carcinogenicity (trinary)	Non-required	0.7021	70.21%
Eye corrosion	-	0.9535	95.35%
Eye irritation	+	0.7486	74.86%
Skin irritation	-	0.5971	59.71%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4848	48.48%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6175	61.75%
skin sensitisation	-	0.6017	60.17%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7932	79.32%
Acute Oral Toxicity (c)	III	0.6597	65.97%
Estrogen receptor binding	-	0.8644	86.44%
Androgen receptor binding	-	0.6264	62.64%
Thyroid receptor binding	-	0.7755	77.55%
Glucocorticoid receptor binding	-	0.6923	69.23%
Aromatase binding	-	0.6567	65.67%
PPAR gamma	-	0.8694	86.94%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7592	75.92%

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	95.01%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.69%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.05%	93.03%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	86.38%	96.47%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.88%	93.65%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.19%	91.24%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.19%	81.11%
CHEMBL4208	P20618	Proteasome component C5	82.35%	90.00%
CHEMBL5028	O14672	ADAM10	82.24%	97.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.14%	92.29%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.09%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.06%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.18%	99.23%

Plants that contains it

• Scaevola racemigera

Cross-Links

• PubChem: 23258398
• LOTUS: LTS0066429
• wikiData: Q105023452