(9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylpropanoate

Details

• Internal ID: ebbf46cc-16d8-48f2-b655-d551b338fde1
• Taxonomy: Organoheterocyclic compounds > Oxazinanes > Morpholines
• IUPAC Name: (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylpropanoate
• InChI: InChI=1S/C17H21NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,10,12-16H,8-9H2,1-2H3
• InChI Key: SQZSJGGSKOCLQO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₃
• Molecular Weight: 287.35 g/mol
• Exact Mass: 287.15214353 g/mol
• Topological Polar Surface Area (TPSA): 42.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.9222	92.22%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5744	57.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9384	93.84%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8664	86.64%
P-glycoprotein inhibitior	-	0.9073	90.73%
P-glycoprotein substrate	-	0.9410	94.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3792	37.92%
CYP3A4 inhibition	-	0.6984	69.84%
CYP2C9 inhibition	-	0.8522	85.22%
CYP2C19 inhibition	-	0.6630	66.30%
CYP2D6 inhibition	-	0.8024	80.24%
CYP1A2 inhibition	-	0.6460	64.60%
CYP2C8 inhibition	-	0.9782	97.82%
CYP inhibitory promiscuity	-	0.7620	76.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6372	63.72%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9811	98.11%
Skin irritation	-	0.8034	80.34%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5857	58.57%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8493	84.93%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8636	86.36%
Acute Oral Toxicity (c)	III	0.6751	67.51%
Estrogen receptor binding	-	0.8229	82.29%
Androgen receptor binding	-	0.5143	51.43%
Thyroid receptor binding	-	0.6351	63.51%
Glucocorticoid receptor binding	-	0.7139	71.39%
Aromatase binding	-	0.6340	63.40%
PPAR gamma	-	0.6197	61.97%
Honey bee toxicity	-	0.9335	93.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	-	0.4898	48.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.85%	94.08%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.49%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	92.16%	83.82%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.65%	94.23%
CHEMBL5028	O14672	ADAM10	87.44%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.22%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.11%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.22%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.49%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.72%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 162997355
• LOTUS: LTS0225115
• wikiData: Q105258814