Nicotinamide

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a0ac8c75-e712-4ea9-b72b-aadf80af5b11
Taxonomy	Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides
IUPAC Name	pyridine-3-carboxamide
SMILES (Canonical)	C1=CC(=CN=C1)C(=O)N
SMILES (Isomeric)	C1=CC(=CN=C1)C(=O)N
InChI	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChI Key	DFPAKSUCGFBDDF-UHFFFAOYSA-N
Popularity	29,391 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₆N₂O
Molecular Weight	122.12 g/mol
Exact Mass	122.048012819 g/mol
Topological Polar Surface Area (TPSA)	56.00 Å²
XlogP	-0.40
Atomic LogP (AlogP)	0.18
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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niacinamide

98-92-0

3-Pyridinecarboxamide

Nicotinic acid amide

pyridine-3-carboxamide

vitamin PP

Papulex

Aminicotin

Amixicotyn

Nicobion

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.9088	90.88%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6072	60.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9843	98.43%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9405	94.05%
P-glycoprotein inhibitior	-	0.9913	99.13%
P-glycoprotein substrate	-	0.9757	97.57%
CYP3A4 substrate	-	0.8465	84.65%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.9274	92.74%
CYP2C9 inhibition	-	0.9339	93.39%
CYP2C19 inhibition	-	0.9523	95.23%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8320	83.20%
CYP2C8 inhibition	-	0.7600	76.00%
CYP inhibitory promiscuity	-	0.9430	94.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.9786	97.86%
Skin irritation	+	0.5105	51.05%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8172	81.72%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.8087	80.87%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7207	72.07%
Acute Oral Toxicity (c)	III	0.7855	78.55%
Estrogen receptor binding	-	0.9702	97.02%
Androgen receptor binding	-	0.9452	94.52%
Thyroid receptor binding	-	0.8018	80.18%
Glucocorticoid receptor binding	-	0.9036	90.36%
Aromatase binding	-	0.8309	83.09%
PPAR gamma	-	0.9205	92.05%
Honey bee toxicity	-	0.9792	97.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9743	97.43%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.37%	86.33%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	87.02%	80.33%
CHEMBL2535	P11166	Glucose transporter	85.58%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.04%	89.34%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.39%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.89%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.00%	93.65%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%

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.

Aframomum limbatum

Andrographis paniculata

Anemarrhena asphodeloides

Aristolochia zollingeriana

Balanophora involucrata

Bartramia pomiformis

Beilschmiedia anacardioides

Cistanche deserticola