(E)-N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]but-2-enamide

Details

• Internal ID: 7cc1c1b6-8d35-4c40-83e7-9cff2ee4ca07
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: (E)-N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]but-2-enamide
• InChI: InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,15H,6H2,1-3H3,(H,10,13)/b5-4+
• InChI Key: FJUBKTNNXRFHFD-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇N₃O₃
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.12699141 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8488	84.88%
Caco-2	+	0.6138	61.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7910	79.10%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9236	92.36%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8469	84.69%
P-glycoprotein inhibitior	-	0.9680	96.80%
P-glycoprotein substrate	-	0.8187	81.87%
CYP3A4 substrate	-	0.5435	54.35%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8996	89.96%
CYP3A4 inhibition	-	0.9327	93.27%
CYP2C9 inhibition	-	0.8349	83.49%
CYP2C19 inhibition	-	0.7649	76.49%
CYP2D6 inhibition	-	0.9126	91.26%
CYP1A2 inhibition	-	0.8241	82.41%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.9716	97.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Danger	0.4424	44.24%
Eye corrosion	-	0.9646	96.46%
Eye irritation	-	0.8051	80.51%
Skin irritation	-	0.7348	73.48%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3791	37.91%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7545	75.45%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5583	55.83%
Acute Oral Toxicity (c)	III	0.6531	65.31%
Estrogen receptor binding	-	0.8490	84.90%
Androgen receptor binding	-	0.6324	63.24%
Thyroid receptor binding	-	0.6572	65.72%
Glucocorticoid receptor binding	-	0.6232	62.32%
Aromatase binding	-	0.7596	75.96%
PPAR gamma	-	0.9225	92.25%
Honey bee toxicity	-	0.8986	89.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.4338	43.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.29%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.50%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.71%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.05%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	83.56%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.57%	98.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.32%	97.29%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.99%	85.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.80%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.59%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.37%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.95%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	80.93%	87.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.31%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5358438
• LOTUS: LTS0104774
• wikiData: Q105105157