Nitenpyram

Details

• Internal ID: c9106dc5-524d-40e0-a28b-401eccb9944b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Halopyridines > 2-halopyridines
• IUPAC Name: (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
• InChI: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
• InChI Key: CFRPSFYHXJZSBI-DHZHZOJOSA-N
• Popularity: 561 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅ClN₄O₂
• Molecular Weight: 270.71 g/mol
• Exact Mass: 270.0883534 g/mol
• Topological Polar Surface Area (TPSA): 74.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 150824-47-8
• (E)-Nitenpyram
• 120738-89-8
• Niterndipoine
• Bestguard
• Capstar
• (E)-N-((6-Chloropyridin-3-yl)methyl)-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine
• Nitenpyram [ISO]
• TI 304
• CHEBI:39170
• N-((6-Chloropyridin-3-yl)methyl)-N-ethyl-N-methyl-2-nitroethene-1,1-diamine
• UNII-3A837VZ81Y
• (1E)-N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine
• DTXSID8041080
• 3A837VZ81Y
• DTXCID6021080
• CHEBI:39171
• HSDB 8491
• (e)-n-(6-chloro-3-pyridylmethyl)-n-ethyl-n'-methyl-2-nitrovinylidenediamine
• N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine
• (E)-1-N'-[(6-chloropyridin-3-yl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
• (E)-N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine
• NCGC00166149-01
• (E)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-N2-methyl-2-nitrovinylidenediamine
• 1,1-Ethenediamine, N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N'-methyl-2-nitro-, (1E)-
• 1,1-Ethenediamine, N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-, (1E)-
• (1E)-N-((6-Chloro-3-pyridinyl)methyl]-N-ethyl-N2-methyl-2-nitro-1,1-ethenediamine
• (1E)-N-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N'-methyl-2-nitro-1,1-ethenediamine
• CAS-150824-47-8
• DTXSID3058292
• (1E)-N-((6-Chloro-3-pyridinyl)methyl)-N-ethyl-N2-methyl-2-nitro-1,1-ethenediamine
• N-[(6-chloropyridin-3-yl)methyl]-N-ethyl-N'-methyl-2-nitroethene-1,1-diamine
• CAPACTION
• NITENPYRAM [MI]
• PETARMOR CAPACTION
• SCHEMBL25788
• SCHEMBL25789
• CHEMBL259728
• NITENPYRAM [GREEN BOOK]
• DTXCID40819956
• CFRPSFYHXJZSBI-DHZHZOJOSA-N
• HMS3885B06
• HY-B0820
• Tox21_112342
• BDBM50486236
• MFCD01631161
• AKOS015914907
• Tox21_112342_1
• CCG-267169
• DB11438
• KS-5369
• (E)-N-(6-Chloro-3-pyridylmethyl)-N-ethyl-N'-methyl-2-nitroethylene-1,1-diamine
• NCGC00166149-02
• Nitenpyram 10 microg/mL in Acetonitrile
• CS-0012837
• S4422
• Nitenpyram, PESTANAL(R), analytical standard
• C18511
• A804578
• A809078
• Q-201476
• Q3817186
• Q27119765
• (E)-N-((6-chloropyridin-3-yl)methyl)-N-ethyl-N-methyl-2-nitroethene-1,1-diamine
• [(E)-1-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)amine
• 1,1-Ethenediamine, N-((6-chloro-3-pyridinyl)methyl)-N-ethyl-N-methyl-2-nitro-
• n-[(6-chloro-3-pyridinyl)methyl]-n-ethyl-n'-methyl-2-nitro-1,1-ethenediamine
• N1-[(6-chloro-3-pyridyl)methyl]-N1'-ethyl-N1'-methyl-2-nitro-ethene-1,1-diamine
• (E)-N1'-[(6-chloro-3-pyridyl)methyl]-N1'-ethyl-N1-methyl-2-nitro-ethene-1,1-diamine;Nitenpyram

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9730	97.30%
Caco-2	+	0.5954	59.54%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4702	47.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6583	65.83%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.7567	75.67%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8942	89.42%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.7222	72.22%
CYP2C19 inhibition	-	0.5875	58.75%
CYP2D6 inhibition	-	0.8145	81.45%
CYP1A2 inhibition	-	0.5893	58.93%
CYP2C8 inhibition	-	0.6129	61.29%
CYP inhibitory promiscuity	-	0.6751	67.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5187	51.87%
Eye corrosion	-	0.9705	97.05%
Eye irritation	-	0.9709	97.09%
Skin irritation	-	0.7281	72.81%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6819	68.19%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6808	68.08%
Acute Oral Toxicity (c)	III	0.7260	72.60%
Estrogen receptor binding	-	0.6889	68.89%
Androgen receptor binding	-	0.9188	91.88%
Thyroid receptor binding	-	0.6802	68.02%
Glucocorticoid receptor binding	+	0.7327	73.27%
Aromatase binding	+	0.7319	73.19%
PPAR gamma	-	0.5489	54.89%
Honey bee toxicity	+	0.5766	57.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.3782	37.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.28%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	95.17%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.60%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.30%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.78%	92.88%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.71%	99.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.61%	83.57%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.06%	93.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.31%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.57%	96.00%
CHEMBL4208	P20618	Proteasome component C5	82.26%	90.00%
CHEMBL1952	P04818	Thymidylate synthase	81.57%	93.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.04%	85.30%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.66%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3034287
• LOTUS: LTS0222823
• wikiData: Q3817186