Trifloxystrobin

Details

• Internal ID: 3fadc230-609c-405a-ae41-839fec9fafa7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Trifluoromethylbenzenes
• IUPAC Name: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
• InChI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
• InChI Key: ONCZDRURRATYFI-TVJDWZFNSA-N
• Popularity: 741 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉F₃N₂O₄
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.12969158 g/mol
• Topological Polar Surface Area (TPSA): 69.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 141517-21-7
• Benzeneacetic acid, alpha-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (alphaE)-
• CHEBI:81833
• methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
• methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
• CGA 279202
• DTXSID4032580
• SCHEMBL19148
• SCHEMBL9880011
• CHEMBL1897483
• ONCZDRURRATYFI-TVJDWZFNSA-N
• AMY14810
• AKOS030621531
• NCGC00163847-01
• NCGC00163847-02
• NCGC00163847-03
• AS-76139
• HY-123230
• CS-0082159
• C18562
• EN300-6486651
• A807769
• Trifloxystrobin, PESTANAL(R), analytical standard
• J-007507
• (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid methyl ester
• Benzeneacetic acid, a-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (aE)-
• methyl (2E)-(methoxyimino)(2-{[({(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate
• methyl (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate
• methyl (2E)-2-(methoxyimino)-2-[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate
• methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanoate
• methyl (alphaE)-alpha-(methoxyimino)-2-[[[[(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]benzeneacetate
• Methyl (E)-alpha-methoxyimino-2-[(E)-1-(3-trifluoromethylphenyl)ethylidenaminooxymethyl]phenylacetate
• methyl (E)-methoxyimino-{(E)-alpha-[1-(alpha,alpha,alpha-trifluoro-m-tolyl)ethylideneaminooxy]-o-tolyl}acetate
• Methyl methoxyimino(alpha-(1-(alpha,alpha,alpha-trifluoro-3-tolyl)ethylideneaminooxy)-2-tolyl)acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	-	0.5226	52.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8470	84.70%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9954	99.54%
P-glycoprotein inhibitior	+	0.7263	72.63%
P-glycoprotein substrate	+	0.5592	55.92%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.5892	58.92%
CYP2D6 substrate	-	0.8665	86.65%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6064	60.64%
CYP2C19 inhibition	+	0.6046	60.46%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.5179	51.79%
CYP2C8 inhibition	+	0.8359	83.59%
CYP inhibitory promiscuity	-	0.5235	52.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5539	55.39%
Carcinogenicity (trinary)	Non-required	0.5563	55.63%
Eye corrosion	-	0.9618	96.18%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.8242	82.42%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6961	69.61%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8651	86.51%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7867	78.67%
Acute Oral Toxicity (c)	III	0.5501	55.01%
Estrogen receptor binding	+	0.8906	89.06%
Androgen receptor binding	+	0.6481	64.81%
Thyroid receptor binding	+	0.8197	81.97%
Glucocorticoid receptor binding	+	0.8970	89.70%
Aromatase binding	+	0.6514	65.14%
PPAR gamma	+	0.8241	82.41%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	97.36%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.08%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	91.33%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.48%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.37%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.28%	95.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.28%	85.83%
CHEMBL4015	P41597	C-C chemokine receptor type 2	85.17%	98.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.25%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.73%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.41%	100.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.58%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11664966
• LOTUS: LTS0136155
• wikiData: Q15090829