Nicotinuric Acid

Details

• Internal ID: 39e1d245-4856-495f-bc2b-c035e1782357
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-(pyridine-3-carbonylamino)acetic acid
• InChI: InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
• InChI Key: ZBSGKPYXQINNGF-UHFFFAOYSA-N
• Popularity: 148 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈N₂O₃
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.05349212 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 583-08-4
• Nicotinoylglycine
• N-Nicotinylglycine
• Glycine, N-(3-pyridinylcarbonyl)-
• Glycine, N-nicotinoyl-
• 2-(pyridine-3-carbonylamino)acetic acid
• 77V5315PIU
• NSC-71273
• DTXSID50207022
• 2-(pyridin-3-ylformamido)acetic acid
• RefChem:854130
• DTXCID50129513
• 209-497-0
• 2-(Nicotinamido)acetic acid
• Nicotinylglycine
• N-Nicotinoylglycine
• Nicotinoyl-glycine
• N-(Pyridin-3-ylcarbonyl)glycine
• Nicotinurate
• MFCD00023578
• 2-[(3-Pyridinylcarbonyl)amino]acetic acid
• 2-[(pyridin-3-yl)formamido]acetic acid
• n-nicotinoyl-glycine
• N-(3-pyridinylcarbonyl)glycine
• UNII-77V5315PIU
• N-Nicotinurate
• N-Nicotinuric acid
• EINECS 209-497-0
• NSC 71273
• Nicorandil Impurity 66
• bmse000708
• Oprea1_707292
• N-nicotinoyl-(8CI)-Glycine
• SCHEMBL351962
• CHEBI:7563
• CHEMBL458725
• orb1301977
• N-(Pyridine-3-carbonyl)glycine
• SCHEMBL30183567
• N-(3-pyridinylcarbonyl)-glycine
• (NICOTINOYLAMINO)ACETIC ACID
• ALBB-015429
• NSC71273
• BBL027892
• EBC-14412
• s3322
• SBB045240
• STL124046
• 2-(NICOTINYLAMINO)ACETIC ACID
• 2-(3-pyridylcarbonylamino)acetic acid
• AKOS000133441
• FN26212
• N-(3-pyridinylcarbonyl)-(9CI)-glycine
• AS-59081
• SY041590
• [(3-Pyridinylcarbonyl)amino]acetic acid #
• DB-053180
• HY-113353
• CS-0062277
• N0092
• NS00014892
• C05380
• EN300-107990
• F19167
• F239820
• Q27107528
• Z239129822
• A346B81A-6C0D-4148-8571-4C4A8C9B5974

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7798	77.98%
Caco-2	+	0.7186	71.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8601	86.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9720	97.20%
P-glycoprotein inhibitior	-	0.9926	99.26%
P-glycoprotein substrate	-	0.9137	91.37%
CYP3A4 substrate	-	0.7905	79.05%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8985	89.85%
CYP3A4 inhibition	-	0.9221	92.21%
CYP2C9 inhibition	-	0.9504	95.04%
CYP2C19 inhibition	-	0.9696	96.96%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.8625	86.25%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	-	0.9895	98.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7094	70.94%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.8568	85.68%
Skin irritation	-	0.7788	77.88%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8780	87.80%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8900	89.00%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8989	89.89%
Acute Oral Toxicity (c)	III	0.5985	59.85%
Estrogen receptor binding	-	0.9520	95.20%
Androgen receptor binding	-	0.9582	95.82%
Thyroid receptor binding	-	0.8567	85.67%
Glucocorticoid receptor binding	-	0.6917	69.17%
Aromatase binding	-	0.5513	55.13%
PPAR gamma	-	0.6644	66.44%
Honey bee toxicity	-	0.9878	98.78%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9603	96.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.20%	90.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.92%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.23%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	93.08%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.67%	89.34%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.93%	90.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.32%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.24%	100.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.05%	96.47%
CHEMBL1781	P11387	DNA topoisomerase I	82.93%	97.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.38%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.16%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.03%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	80.09%	90.20%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 68499
• LOTUS: LTS0053138
• wikiData: Q27107528