Oxycarboxin

Details

• Internal ID: 21999ffb-ff6b-4fdb-b651-a8e73fc72115
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides
• IUPAC Name: 6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
• InChI: InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
• InChI Key: AMEKQAFGQBKLKX-UHFFFAOYSA-N
• Popularity: 180 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NO₄S
• Molecular Weight: 267.30 g/mol
• Exact Mass: 267.05652907 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.30
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Oxycarboxine
• 5259-88-1
• Plantvax
• Dcmod
• Oxicarboxin
• Vitavax sulfone
• Carboxin sulfone
• F 461 (Pesticide)
• Plantvax 20
• Rendor
• Vitavex
• Dioxide of vitavax
• 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide
• F461
• 5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide 4,4-dioxide
• 6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
• 1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-, 4,4-dioxide
• NPU5GBN17X
• 1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-, 4,4-dioxide
• CHEBI:7858
• DTXSID8034792
• 1,4-Oxathiin, 2,3-dihydro-5-carboxanilido-6-methyl-, 4,4-dioxide
• NSC-232673
• 5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin-4,4-dioxid
• 2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 4,4-dioxide
• Caswell No. 627A
• Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide 4,4-dioxide
• 2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
• Oxycarboxine [ISO-French]
• Oxycarboxin [ISO]
• Oxycarboxin [ANSI:BSI:ISO]
• HSDB 1747
• F 461 (VAN)
• EINECS 226-066-2
• UNII-NPU5GBN17X
• EPA Pesticide Chemical Code 090202
• NSC 232673
• BRN 1432554
• Oxykisvax
• carboxin TP2
• Carboxin sulfone M0
• DCMOO
• 2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin, 4,4-dioxide
• 2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin 4,4-dioxide
• 5,6-Dihydro-2-methyl-1,4-oxathi-ine-3-carboxanilide 4,4-dioxide
• Maybridge1_000120
• 5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin-4,4-dioxid [German]
• OXYCARBOXIN [HSDB]
• Methyl-6 phenylcarbamoyl-5 dihydro-2,3 oxathiine-1,4-dioxyde-4,4 [French]
• Plantvax 75 (Salt/Mix)
• MixCom1_000230
• SCHEMBL18897
• 2,4-oxathiin 4,4-dioxide
• MLS000859552
• CHEMBL1712057
• DTXCID6014792
• SCHEMBL22261885
• AMEKQAFGQBKLKX-UHFFFAOYSA-N
• HMS2794D17
• 5,6-dihydro-2-methyl-1,4-oxathiine-3-carboxanilide 4,4-dioxide
• DNDI1729592
• Tox21_301331
• WLN: T6O DSW BUTJ B1 CVMR
• Methyl-6 phenylcarbamoyl-5 dihydro-2,3 oxathiine-1,4-dioxyde-4,4
• NSC232673
• AKOS015903489
• CCG-249571
• NSC 2322673
• NCGC00163731-01
• NCGC00255599-01
• SMR000461329
• CAS-5259-88-1
• 5,4-oxathiin-3-carboxanilide 4,4-dioxide
• 1, 5,6-dihydro-2-methyl-, 4,4-dioxide
• Oxycarboxine, PESTANAL(R), analytical standard
• 1, 5,6-dihydro-2-methyl-N-phenyl-, 4,4-dioxide
• Q15965116
• 1, 2,3-dihydro-5-carboxanilido-6-methyl-, 4,4-dioxide
• Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-, 4,4-dioxide
• 2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin 4,4-dioxide
• 2,3-DIHYDRO-6-METHYL-5-PHENYLCARBAMOYL-1,4-OXATHIINE 4,4-DIOXIDE
• 2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide 4,4-dioxide #
• Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-, 4,4-dioxide
• N5-phenyl-6-methyl-4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-oxathiine-5-carboxamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9042	90.42%
Caco-2	+	0.7537	75.37%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5696	56.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6516	65.16%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.9275	92.75%
CYP3A4 substrate	-	0.5488	54.88%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.7513	75.13%
CYP2C9 inhibition	-	0.5120	51.20%
CYP2C19 inhibition	-	0.5485	54.85%
CYP2D6 inhibition	-	0.8703	87.03%
CYP1A2 inhibition	-	0.7195	71.95%
CYP2C8 inhibition	-	0.7493	74.93%
CYP inhibitory promiscuity	+	0.5805	58.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6113	61.13%
Carcinogenicity (trinary)	Non-required	0.5376	53.76%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.8870	88.70%
Skin irritation	-	0.7642	76.42%
Skin corrosion	-	0.9144	91.44%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5951	59.51%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.8339	83.39%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7331	73.31%
Acute Oral Toxicity (c)	III	0.7715	77.15%
Estrogen receptor binding	+	0.7720	77.20%
Androgen receptor binding	+	0.8697	86.97%
Thyroid receptor binding	-	0.7573	75.73%
Glucocorticoid receptor binding	-	0.5292	52.92%
Aromatase binding	+	0.5332	53.32%
PPAR gamma	+	0.6621	66.21%
Honey bee toxicity	-	0.9719	97.19%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9484	94.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.41%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.12%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.51%	87.67%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.93%	91.65%
CHEMBL5028	O14672	ADAM10	83.86%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.75%	85.83%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	82.52%	95.70%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.18%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.91%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21330
• LOTUS: LTS0009463
• wikiData: Q15965116