N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]octanamide

Details

• Internal ID: cb1a8087-a081-4817-8752-324eaf4edb86
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]octanamide
• InChI: InChI=1S/C13H27N3O3/c1-4-5-6-7-8-9-13(17)14-10-12(11(2)3)16(19)15-18/h11-12,19H,4-10H2,1-3H3,(H,14,17)
• InChI Key: LOAGCJGEULMKRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₇N₃O₃
• Molecular Weight: 273.37 g/mol
• Exact Mass: 273.20524173 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8721	87.21%
Caco-2	+	0.5296	52.96%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6833	68.33%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5089	50.89%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.6592	65.92%
CYP3A4 substrate	-	0.5207	52.07%
CYP2C9 substrate	+	0.7983	79.83%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.9035	90.35%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	-	0.7218	72.18%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	-	0.8368	83.68%
CYP2C8 inhibition	-	0.9249	92.49%
CYP inhibitory promiscuity	-	0.9539	95.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4217	42.17%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.9204	92.04%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5774	57.74%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5017	50.17%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6226	62.26%
Acute Oral Toxicity (c)	III	0.6433	64.33%
Estrogen receptor binding	-	0.6058	60.58%
Androgen receptor binding	-	0.7270	72.70%
Thyroid receptor binding	+	0.6458	64.58%
Glucocorticoid receptor binding	-	0.5741	57.41%
Aromatase binding	-	0.7370	73.70%
PPAR gamma	-	0.6978	69.78%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6238	62.38%
Fish aquatic toxicity	+	0.7728	77.28%

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	98.51%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.01%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.65%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.92%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.50%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	91.35%	87.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.99%	95.17%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.56%	85.40%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.70%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	87.82%	98.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.30%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.06%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.87%	82.50%
CHEMBL240	Q12809	HERG	85.81%	89.76%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.32%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.48%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.61%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.35%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.10%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.10%	96.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.97%	92.88%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.32%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.09%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.64%	92.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.78%	89.34%
CHEMBL2514	O95665	Neurotensin receptor 2	80.53%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.30%	93.10%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.18%	98.57%
CHEMBL4072	P07858	Cathepsin B	80.11%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 28242
• LOTUS: LTS0172799
• wikiData: Q82914053