N-methyl-N-[(E)-16-pyridin-3-ylhexadec-9-en-11-ynyl]hydroxylamine

Details

• Internal ID: 9c6b7a91-3d0c-47b6-aadd-9379179a4bca
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methyl-N-[(E)-16-pyridin-3-ylhexadec-9-en-11-ynyl]hydroxylamine
• InChI: InChI=1S/C22H34N2O/c1-24(25)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h2,4,16,18-19,21,25H,3,5,7,9-15,17,20H2,1H3/b4-2+
• InChI Key: IXAXUAYBGJMYKW-DUXPYHPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄N₂O
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.267113712 g/mol
• Topological Polar Surface Area (TPSA): 36.40 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9202	92.02%
Caco-2	-	0.6133	61.33%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.3583	35.83%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8188	81.88%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.8515	85.15%
P-glycoprotein inhibitior	-	0.5903	59.03%
P-glycoprotein substrate	-	0.6376	63.76%
CYP3A4 substrate	+	0.6188	61.88%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.7635	76.35%
CYP3A4 inhibition	+	0.6930	69.30%
CYP2C9 inhibition	-	0.7289	72.89%
CYP2C19 inhibition	-	0.6657	66.57%
CYP2D6 inhibition	-	0.7642	76.42%
CYP1A2 inhibition	-	0.6300	63.00%
CYP2C8 inhibition	+	0.5202	52.02%
CYP inhibitory promiscuity	-	0.9309	93.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5605	56.05%
Eye corrosion	-	0.9530	95.30%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.5979	59.79%
Skin corrosion	-	0.7515	75.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8762	87.62%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6300	63.00%
skin sensitisation	-	0.7754	77.54%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8134	81.34%
Acute Oral Toxicity (c)	III	0.6277	62.77%
Estrogen receptor binding	+	0.6536	65.36%
Androgen receptor binding	-	0.8220	82.20%
Thyroid receptor binding	+	0.7230	72.30%
Glucocorticoid receptor binding	-	0.5446	54.46%
Aromatase binding	-	0.5518	55.18%
PPAR gamma	+	0.6443	64.43%
Honey bee toxicity	-	0.8446	84.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5824	58.24%
Fish aquatic toxicity	-	0.5764	57.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.44%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.57%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.75%	94.73%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.26%	92.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.63%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.59%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL2885	P07451	Carbonic anhydrase III	83.79%	87.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.07%	93.81%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.89%	88.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.06%	96.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.94%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.70%	96.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.07%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	80.06%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102369794
• LOTUS: LTS0212333
• wikiData: Q105122003