Methyl nicotinate

Details

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Internal ID be9489c2-35c9-4d8a-a619-521e3be38d24
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
IUPAC Name methyl pyridine-3-carboxylate
SMILES (Canonical) COC(=O)C1=CN=CC=C1
SMILES (Isomeric) COC(=O)C1=CN=CC=C1
InChI InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChI Key YNBADRVTZLEFNH-UHFFFAOYSA-N
Popularity 514 references in papers

Physical and Chemical Properties

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Molecular Formula C7H7NO2
Molecular Weight 137.14 g/mol
Exact Mass 137.047678466 g/mol
Topological Polar Surface Area (TPSA) 39.20 Ų
XlogP 0.80

Synonyms

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93-60-7
methyl pyridine-3-carboxylate
Nikomet
Methylnicotinate
Methyl-nicotinate
Nicometh
Nicotinic acid methyl ester
Methyl 3-pyridinecarboxylate
3-(Methoxycarbonyl)pyridine
3-Pyridinecarboxylic acid, methyl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl nicotinate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 25.1 nM
25.1 nM
Potency
Potency
via CMAUP
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.80% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.54% 96.09%
CHEMBL2535 P11166 Glucose transporter 89.33% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.76% 86.33%
CHEMBL4208 P20618 Proteasome component C5 87.77% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.72% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.82% 94.45%
CHEMBL2581 P07339 Cathepsin D 81.76% 98.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.54% 87.67%
CHEMBL3401 O75469 Pregnane X receptor 80.96% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.15% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Areca catechu
Carica papaya
Chaenomeles speciosa
Coffea arabica
Daphne odora
Osmanthus austrocaledonicus

Cross-Links

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PubChem 7151
NPASS NPC112741
ChEMBL CHEMBL379845
LOTUS LTS0061317
wikiData Q3341206