Cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium

Details

• Internal ID: d30504fa-873f-495b-9548-473f622be01a
• IUPAC Name: cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium
• SMILES (Canonical): COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
• SMILES (Isomeric): COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-]
• InChI: InChI=1S/C9H7N3O3/c1-15-9(13)7-2-4-8(5-3-7)12(14)11-6-10/h2-5H,1H3
• InChI Key: QDHKYOBUPUKGPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₇N₃O₃
• Molecular Weight: 205.17 g/mol
• Exact Mass: 205.04874109 g/mol
• Topological Polar Surface Area (TPSA): 91.20 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9135	91.35%
Caco-2	+	0.8421	84.21%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8238	82.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9643	96.43%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.9461	94.61%
CYP3A4 substrate	-	0.5241	52.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.9838	98.38%
CYP2C9 inhibition	-	0.7569	75.69%
CYP2C19 inhibition	-	0.8598	85.98%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	+	0.7480	74.80%
CYP2C8 inhibition	+	0.6294	62.94%
CYP inhibitory promiscuity	-	0.8900	89.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5306	53.06%
Carcinogenicity (trinary)	Danger	0.4389	43.89%
Eye corrosion	-	0.8947	89.47%
Eye irritation	+	0.8901	89.01%
Skin irritation	-	0.6461	64.61%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8301	83.01%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8119	81.19%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7015	70.15%
Acute Oral Toxicity (c)	III	0.4199	41.99%
Estrogen receptor binding	-	0.4802	48.02%
Androgen receptor binding	-	0.6242	62.42%
Thyroid receptor binding	-	0.6456	64.56%
Glucocorticoid receptor binding	-	0.6398	63.98%
Aromatase binding	+	0.6230	62.30%
PPAR gamma	-	0.6134	61.34%
Honey bee toxicity	-	0.8069	80.69%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8885	88.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.09%	86.33%
CHEMBL2535	P11166	Glucose transporter	92.37%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.29%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	89.11%	91.49%
CHEMBL1255126	O15151	Protein Mdm4	88.09%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL1871	P10275	Androgen Receptor	85.52%	96.43%
CHEMBL4208	P20618	Proteasome component C5	84.33%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.56%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.00%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.06%	89.34%

Plants that contains it

• Artemisia carvifolia

Cross-Links

• PubChem: 5319539
• NPASS: NPC248914