(7R)-6,7-Dihydro-7-methyl-5H-cyclopenta[c]pyridine-4-carboxylic acid

Details

• Internal ID: a29def47-86f6-4daf-8514-b10a68aa2bb3
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: (7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylic acid
• SMILES (Canonical): CC1CCC2=C(C=NC=C12)C(=O)O
• SMILES (Isomeric): C[C@@H]1CCC2=C(C=NC=C12)C(=O)O
• InChI: InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13)/t6-/m1/s1
• InChI Key: RLNQBGQGMYNOCX-ZCFIWIBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.078978594 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 21857-97-6
• (7R)-6,7-Dihydro-7-methyl-5H-cyclopenta[c]pyridine-4-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4995	49.95%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9527	95.27%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9151	91.51%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.9377	93.77%
CYP3A4 substrate	-	0.6562	65.62%
CYP2C9 substrate	+	0.5541	55.41%
CYP2D6 substrate	-	0.9120	91.20%
CYP3A4 inhibition	-	0.8553	85.53%
CYP2C9 inhibition	-	0.8380	83.80%
CYP2C19 inhibition	-	0.7662	76.62%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.5057	50.57%
CYP2C8 inhibition	-	0.7812	78.12%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6462	64.62%
Eye corrosion	-	0.9498	94.98%
Eye irritation	+	0.6852	68.52%
Skin irritation	+	0.5737	57.37%
Skin corrosion	-	0.8384	83.84%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7280	72.80%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6976	69.76%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7446	74.46%
Acute Oral Toxicity (c)	III	0.4893	48.93%
Estrogen receptor binding	-	0.9168	91.68%
Androgen receptor binding	-	0.8188	81.88%
Thyroid receptor binding	-	0.6973	69.73%
Glucocorticoid receptor binding	-	0.8369	83.69%
Aromatase binding	-	0.9244	92.44%
PPAR gamma	-	0.7424	74.24%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.4507	45.07%

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	95.86%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.91%	93.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.38%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.04%	93.56%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 12300212
• LOTUS: LTS0210941
• wikiData: Q104398954