methyl 5-[(1R)-1-methoxyethyl]pyridine-3-carboxylate

Details

• Internal ID: abf0c891-7936-4d8a-8cf8-227315f6ff85
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 5-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
• InChI: InChI=1S/C10H13NO3/c1-7(13-2)8-4-9(6-11-5-8)10(12)14-3/h4-7H,1-3H3/t7-/m1/s1
• InChI Key: JPQOSMXPPUCWDZ-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₃
• Molecular Weight: 195.21 g/mol
• Exact Mass: 195.08954328 g/mol
• Topological Polar Surface Area (TPSA): 48.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.5454	54.54%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9109	91.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8226	82.26%
P-glycoprotein inhibitior	-	0.9639	96.39%
P-glycoprotein substrate	-	0.9231	92.31%
CYP3A4 substrate	-	0.6660	66.60%
CYP2C9 substrate	-	0.8184	81.84%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.8770	87.70%
CYP2C9 inhibition	-	0.8856	88.56%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.5664	56.64%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.7452	74.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7436	74.36%
Carcinogenicity (trinary)	Non-required	0.6250	62.50%
Eye corrosion	-	0.8925	89.25%
Eye irritation	+	0.5664	56.64%
Skin irritation	-	0.5292	52.92%
Skin corrosion	-	0.9854	98.54%
Ames mutagenesis	-	0.5978	59.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3669	36.69%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8931	89.31%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5666	56.66%
Acute Oral Toxicity (c)	III	0.4178	41.78%
Estrogen receptor binding	-	0.9298	92.98%
Androgen receptor binding	-	0.8916	89.16%
Thyroid receptor binding	-	0.7683	76.83%
Glucocorticoid receptor binding	-	0.8975	89.75%
Aromatase binding	-	0.7809	78.09%
PPAR gamma	-	0.9071	90.71%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8772	87.72%

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	93.39%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.21%	92.29%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.70%	81.11%
CHEMBL4208	P20618	Proteasome component C5	90.05%	90.00%
CHEMBL2535	P11166	Glucose transporter	88.25%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.46%	85.30%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.27%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.93%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.33%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.20%	89.34%

Plants that contains it

• Nauclea diderrichii

Cross-Links

• PubChem: 162877018
• LOTUS: LTS0097942
• wikiData: Q105133079