4-Methoxy-1-oxidopyridin-1-ium-3-carbonitrile

Details

• Internal ID: 171fb866-7532-4d15-8bea-5ce5122c9075
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > 3-pyridinecarbonitriles
• IUPAC Name: 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile
• SMILES (Canonical): COC1=C(C=[N+](C=C1)[O-])C#N
• SMILES (Isomeric): COC1=C(C=[N+](C=C1)[O-])C#N
• InChI: InChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3
• InChI Key: IDAACFCNBDEIOQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆N₂O₂
• Molecular Weight: 150.13 g/mol
• Exact Mass: 150.042927438 g/mol
• Topological Polar Surface Area (TPSA): 58.50 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9523	95.23%
Caco-2	+	0.8842	88.42%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8573	85.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8669	86.69%
P-glycoprotein inhibitior	-	0.9793	97.93%
P-glycoprotein substrate	-	0.9356	93.56%
CYP3A4 substrate	-	0.5877	58.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.9036	90.36%
CYP2C9 inhibition	-	0.8311	83.11%
CYP2C19 inhibition	-	0.8207	82.07%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.5180	51.80%
CYP2C8 inhibition	-	0.6527	65.27%
CYP inhibitory promiscuity	-	0.7202	72.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8149	81.49%
Carcinogenicity (trinary)	Non-required	0.4829	48.29%
Eye corrosion	-	0.9555	95.55%
Eye irritation	+	0.9852	98.52%
Skin irritation	-	0.7168	71.68%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5259	52.59%
Micronuclear	+	0.6181	61.81%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.5632	56.32%
Estrogen receptor binding	-	0.7976	79.76%
Androgen receptor binding	-	0.7332	73.32%
Thyroid receptor binding	-	0.7510	75.10%
Glucocorticoid receptor binding	-	0.6443	64.43%
Aromatase binding	-	0.7657	76.57%
PPAR gamma	-	0.8534	85.34%
Honey bee toxicity	-	0.7895	78.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.7596	75.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.00%	94.80%
CHEMBL1871	P10275	Androgen Receptor	94.79%	96.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.53%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL2535	P11166	Glucose transporter	92.06%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.75%	85.30%
CHEMBL2581	P07339	Cathepsin D	81.43%	98.95%

Plants that contains it

• Bobgunnia madagascariensis
• Calodendrum capense
• Croton caudatus
• Elaeocarpus fuscoides
• Jacobaea adonidifolia
• Macaranga tanarius
• Mallotus apelta
• Meconopsis horridula
• Oxera splendida
• Stevia eupatoria
• Vitex pinnata

Cross-Links

• PubChem: 45079694
• NPASS: NPC266605
• LOTUS: LTS0144355
• wikiData: Q104400464