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

Details

• Internal ID: f4a78379-c3bd-45b0-8267-e9c248abddcb
• Taxonomy: Organoheterocyclic compounds > Oxazinanes > Morpholines
• IUPAC Name: (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 2-phenylacetate
• SMILES (Canonical): CN1C2CC(CC1C3C2O3)OC(=O)CC4=CC=CC=C4
• SMILES (Isomeric): CN1C2CC(CC1C3C2O3)OC(=O)CC4=CC=CC=C4
• InChI: InChI=1S/C16H19NO3/c1-17-12-8-11(9-13(17)16-15(12)20-16)19-14(18)7-10-5-3-2-4-6-10/h2-6,11-13,15-16H,7-9H2,1H3
• InChI Key: CXCYCFDGKJSNIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₃
• Molecular Weight: 273.33 g/mol
• Exact Mass: 273.13649347 g/mol
• Topological Polar Surface Area (TPSA): 42.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.38
• 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	+	0.9927	99.27%
Caco-2	+	0.9226	92.26%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5001	50.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.5905	59.05%
P-glycoprotein inhibitior	-	0.9273	92.73%
P-glycoprotein substrate	-	0.9009	90.09%
CYP3A4 substrate	+	0.5268	52.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4588	45.88%
CYP3A4 inhibition	-	0.7265	72.65%
CYP2C9 inhibition	-	0.7910	79.10%
CYP2C19 inhibition	-	0.6360	63.60%
CYP2D6 inhibition	-	0.8519	85.19%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	-	0.9319	93.19%
CYP inhibitory promiscuity	-	0.6579	65.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.7999	79.99%
Skin corrosion	-	0.9436	94.36%
Ames mutagenesis	-	0.7937	79.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6856	68.56%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7747	77.47%
Acute Oral Toxicity (c)	III	0.7042	70.42%
Estrogen receptor binding	-	0.8388	83.88%
Androgen receptor binding	-	0.6923	69.23%
Thyroid receptor binding	-	0.6995	69.95%
Glucocorticoid receptor binding	-	0.6602	66.02%
Aromatase binding	-	0.6285	62.85%
PPAR gamma	-	0.5217	52.17%
Honey bee toxicity	-	0.9506	95.06%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	-	0.5208	52.08%

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	98.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.97%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.85%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.06%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.67%	94.08%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.58%	94.23%
CHEMBL4208	P20618	Proteasome component C5	80.23%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.01%	96.95%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 90437593
• LOTUS: LTS0017523
• wikiData: Q104971754