Scorpion

Details

• Internal ID: c96ddddf-e74b-4e26-962a-7140bdbb9b71
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines > Nitroguanidines
• IUPAC Name: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
• SMILES (Canonical): CN=C(NCC1CCOC1)N[N+](=O)[O-]
• SMILES (Isomeric): CN=C(NCC1CCOC1)N[N+](=O)[O-]
• InChI: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
• InChI Key: YKBZOVFACRVRJN-UHFFFAOYSA-N
• Popularity: 235 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₄O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.10659032 g/mol
• Topological Polar Surface Area (TPSA): 91.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Albarin
• Mikeblock
• Tenchu
• CHEBI:39183
• Guanidine, N''-methyl-N-nitro-N'-[(tetrahydro-3-furanyl)methyl]-
• 1W509710WF
• guanidine, N''-methyl-N-nitro-N'-((tetrahydro-3-furanyl)methyl)-
• MTI 446
• RefChem:588710
• 1-methyl-2-nitro-3-((3-tetrahydrofuryl)methyl)guanidine
• 1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidine
• 1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine
• 165252-70-0
• Dinotefuran
• N''-methyl-N-nitro-N'-((tetrahydro-3-furanyl)methyl)guanidine
• Safari
• STARKLE
• VECTRA 3D COMPONENT DINOTEFURAN
• VECTRA FELIS COMPONENT DINOTEFURAN
• Scorpion
• Venom [Insecticide]
• Safari [Insecticide]
• HSDB 7465
• UNII-1W509710WF
• MFCD06795001
• Dinotefuran (Standard)
• Dinotefuran 10 microg/mL in Acetonitrile
• 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
• SCHEMBL26338
• SCHEMBL2047723
• SCHEMBL3393398
• SCHEMBL3393399
• CHEMBL2228155
• SCHEMBL29352178
• HY-B0827R
• 1-Methyl-3-nitro-2-[(tetrahydrofuran-3-yl)methyl]guanidine
• HY-B0827
• BDBM50486222
• MFCD21603952
• CS-5166
• D5560
• NS00000524
• C18509
• Dinotefuran, PESTANAL(R), analytical standard
• EN300-7399621
• Q3028468
• N-methyl-N'-nitro-N''-[(oxolan-3-yl)methyl]guanidine
• N-methyl-N'-nitro-N''-[(tetrahydro-3-furanyl)methyl]guanidine
• Guanidine, N-methyl-N'-nitro-N''-((tetrahydro-3-furanyl)methyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8600	86.00%
Caco-2	+	0.6080	60.80%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4996	49.96%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9475	94.75%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8133	81.33%
CYP3A4 inhibition	-	0.9835	98.35%
CYP2C9 inhibition	-	0.7778	77.78%
CYP2C19 inhibition	-	0.7559	75.59%
CYP2D6 inhibition	-	0.8745	87.45%
CYP1A2 inhibition	-	0.7381	73.81%
CYP2C8 inhibition	-	0.7836	78.36%
CYP inhibitory promiscuity	-	0.9574	95.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Danger	0.4330	43.30%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.7802	78.02%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9077	90.77%
Ames mutagenesis	+	0.6263	62.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7809	78.09%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7839	78.39%
Acute Oral Toxicity (c)	III	0.7212	72.12%
Estrogen receptor binding	+	0.5655	56.55%
Androgen receptor binding	-	0.8811	88.11%
Thyroid receptor binding	+	0.5353	53.53%
Glucocorticoid receptor binding	-	0.6929	69.29%
Aromatase binding	+	0.5252	52.52%
PPAR gamma	-	0.7528	75.28%
Honey bee toxicity	+	0.9768	97.68%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.7971	79.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	95.52%	95.72%
CHEMBL230	P35354	Cyclooxygenase-2	93.76%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.44%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.35%	92.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.89%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.78%	96.95%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	84.68%	88.84%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.67%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.19%	91.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.32%	91.24%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	80.79%	90.48%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.53%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197701
• LOTUS: LTS0235268
• wikiData: Q3028468