5-Propyl-1-oxa-4-azacyclohexadec-11-en-16-one

Details

• Internal ID: a7266a68-d3f2-4d6d-bd80-aeefc4f96395
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (11Z)-5-propyl-1-oxa-4-azacyclohexadec-11-en-16-one
• InChI: InChI=1S/C17H31NO2/c1-2-11-16-12-9-7-5-3-4-6-8-10-13-17(19)20-15-14-18-16/h4,6,16,18H,2-3,5,7-15H2,1H3/b6-4-
• InChI Key: QKSPHJHVHWUIDP-XQRVVYSFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₁NO₂
• Molecular Weight: 281.40 g/mol
• Exact Mass: 281.235479232 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7817	78.17%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.6431	64.31%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7471	74.71%
P-glycoprotein inhibitior	-	0.9026	90.26%
P-glycoprotein substrate	-	0.7560	75.60%
CYP3A4 substrate	-	0.5253	52.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7737	77.37%
CYP3A4 inhibition	-	0.9598	95.98%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.8545	85.45%
CYP2D6 inhibition	-	0.8129	81.29%
CYP1A2 inhibition	-	0.7609	76.09%
CYP2C8 inhibition	-	0.8226	82.26%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5534	55.34%
Eye corrosion	-	0.8713	87.13%
Eye irritation	+	0.6281	62.81%
Skin irritation	-	0.6383	63.83%
Skin corrosion	-	0.8087	80.87%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7213	72.13%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8203	82.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6038	60.38%
Acute Oral Toxicity (c)	III	0.6503	65.03%
Estrogen receptor binding	-	0.8061	80.61%
Androgen receptor binding	-	0.8099	80.99%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	-	0.6147	61.47%
Aromatase binding	-	0.6923	69.23%
PPAR gamma	+	0.5525	55.25%
Honey bee toxicity	-	0.9572	95.72%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7257	72.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.20%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.66%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.64%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.10%	91.11%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.71%	92.88%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.20%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.89%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.90%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	80.74%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.66%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.00%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10945893
• LOTUS: LTS0226598
• wikiData: Q105223298