8-Azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate

Details

• Internal ID: 0d59d853-3edc-488f-be4f-04c73c403973
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: 8-azabicyclo[3.2.1]octan-3-yl 3-phenylprop-2-enoate
• InChI: InChI=1S/C16H19NO2/c18-16(9-6-12-4-2-1-3-5-12)19-15-10-13-7-8-14(11-15)17-13/h1-6,9,13-15,17H,7-8,10-11H2
• InChI Key: PTRNNLVBSHIELL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉NO₂
• Molecular Weight: 257.33 g/mol
• Exact Mass: 257.141578849 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8352	83.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6204	62.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9540	95.40%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8056	80.56%
P-glycoprotein inhibitior	-	0.9329	93.29%
P-glycoprotein substrate	-	0.8810	88.10%
CYP3A4 substrate	-	0.5641	56.41%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7708	77.08%
CYP3A4 inhibition	-	0.8139	81.39%
CYP2C9 inhibition	-	0.8250	82.50%
CYP2C19 inhibition	-	0.7490	74.90%
CYP2D6 inhibition	-	0.6626	66.26%
CYP1A2 inhibition	-	0.7177	71.77%
CYP2C8 inhibition	+	0.4683	46.83%
CYP inhibitory promiscuity	-	0.7245	72.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5997	59.97%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8581	85.81%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7782	77.82%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5468	54.68%
skin sensitisation	-	0.8638	86.38%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8610	86.10%
Acute Oral Toxicity (c)	III	0.6134	61.34%
Estrogen receptor binding	-	0.7136	71.36%
Androgen receptor binding	-	0.5122	51.22%
Thyroid receptor binding	-	0.6653	66.53%
Glucocorticoid receptor binding	-	0.8350	83.50%
Aromatase binding	+	0.7179	71.79%
PPAR gamma	-	0.5857	58.57%
Honey bee toxicity	-	0.9167	91.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	-	0.3864	38.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.90%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.81%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.72%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.40%	94.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.43%	96.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.39%	94.97%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.61%	97.53%
CHEMBL4040	P28482	MAP kinase ERK2	83.15%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	82.62%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL5028	O14672	ADAM10	82.51%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.74%	93.99%
CHEMBL228	P31645	Serotonin transporter	81.07%	95.51%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.79%	93.00%

Plants that contains it

• Pellacalyx axillaris

Cross-Links

• PubChem: 162985395
• LOTUS: LTS0006671
• wikiData: Q105214858