1-Methyl-4-oxo-1,4-dihydropyridine-2-carbonitrile

Details

• Internal ID: 97ab720b-8e2a-4bba-91ab-76d0701dfb09
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines
• IUPAC Name: 1-methyl-4-oxopyridine-2-carbonitrile
• SMILES (Canonical): CN1C=CC(=O)C=C1C#N
• SMILES (Isomeric): CN1C=CC(=O)C=C1C#N
• InChI: InChI=1S/C7H6N2O/c1-9-3-2-7(10)4-6(9)5-8/h2-4H,1H3
• InChI Key: IKVPLFYPMCVINP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆N₂O
• Molecular Weight: 134.14 g/mol
• Exact Mass: 134.048012819 g/mol
• Topological Polar Surface Area (TPSA): 44.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 84225-75-2
• SB53476

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	+	0.9268	92.68%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Mitochondria	0.7922	79.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9575	95.75%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8147	81.47%
P-glycoprotein inhibitior	-	0.9749	97.49%
P-glycoprotein substrate	-	0.9673	96.73%
CYP3A4 substrate	-	0.6595	65.95%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.9242	92.42%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9492	94.92%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.6199	61.99%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.8334	83.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9310	93.10%
Carcinogenicity (trinary)	Non-required	0.5467	54.67%
Eye corrosion	-	0.9262	92.62%
Eye irritation	+	0.9046	90.46%
Skin irritation	-	0.6042	60.42%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6725	67.25%
Micronuclear	+	0.7681	76.81%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6093	60.93%
Acute Oral Toxicity (c)	III	0.5669	56.69%
Estrogen receptor binding	-	0.9486	94.86%
Androgen receptor binding	+	0.5514	55.14%
Thyroid receptor binding	-	0.8434	84.34%
Glucocorticoid receptor binding	-	0.7360	73.60%
Aromatase binding	-	0.8021	80.21%
PPAR gamma	-	0.8713	87.13%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	-	0.9053	90.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL1871	P10275	Androgen Receptor	93.37%	96.43%
CHEMBL4040	P28482	MAP kinase ERK2	92.81%	83.82%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.70%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.85%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.88%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.79%	98.75%

Plants that contains it

• Agave utahensis
• Artemisia bigelovii
• Blainvillea dichotoma
• Centaurea cadmea
• Cyathocline purpurea
• Glycyrrhiza squamulosa
• Mallotus repandus
• Mnium hornum
• Plantago alpina
• Pulicaria wightiana
• Senecio scandens
• Tanacetum parthenium
• Thermopsis lanceolata
• Valeriana hardwickii
• Yucca gloriosa var. tristis

Cross-Links

• PubChem: 45087607
• NPASS: NPC108416
• LOTUS: LTS0178570
• wikiData: Q105114967