3-Oxa-8-azatricyclo[3.2.1.02,4]octan-6-yl 2-phenylprop-2-enoate

Details

• Internal ID: de25b716-929a-41c2-ac5b-f98e8e3c716c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-oxa-8-azatricyclo[3.2.1.02,4]octan-6-yl 2-phenylprop-2-enoate
• SMILES (Canonical): C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(C2N3)O4
• SMILES (Isomeric): C=C(C1=CC=CC=C1)C(=O)OC2CC3C4C(C2N3)O4
• InChI: InChI=1S/C15H15NO3/c1-8(9-5-3-2-4-6-9)15(17)18-11-7-10-13-14(19-13)12(11)16-10/h2-6,10-14,16H,1,7H2
• InChI Key: CSOVVIZBUODROO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅NO₃
• Molecular Weight: 257.28 g/mol
• Exact Mass: 257.10519334 g/mol
• Topological Polar Surface Area (TPSA): 50.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 4
• 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	+	0.9973	99.73%
Caco-2	+	0.8382	83.82%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4404	44.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8741	87.41%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.8678	86.78%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	-	0.6589	65.89%
CYP3A4 inhibition	-	0.6857	68.57%
CYP2C9 inhibition	-	0.7076	70.76%
CYP2C19 inhibition	-	0.5278	52.78%
CYP2D6 inhibition	-	0.8104	81.04%
CYP1A2 inhibition	-	0.6107	61.07%
CYP2C8 inhibition	-	0.5864	58.64%
CYP inhibitory promiscuity	-	0.5463	54.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5873	58.73%
Eye corrosion	-	0.9786	97.86%
Eye irritation	+	0.5343	53.43%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.6514	65.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.5138	51.38%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7649	76.49%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6596	65.96%
Acute Oral Toxicity (c)	III	0.5483	54.83%
Estrogen receptor binding	-	0.6322	63.22%
Androgen receptor binding	-	0.6116	61.16%
Thyroid receptor binding	-	0.6584	65.84%
Glucocorticoid receptor binding	-	0.7494	74.94%
Aromatase binding	-	0.6045	60.45%
PPAR gamma	+	0.6283	62.83%
Honey bee toxicity	-	0.6557	65.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5845	58.45%
Fish aquatic toxicity	-	0.4004	40.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.81%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.87%	83.82%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.22%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.98%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.84%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.42%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.78%	99.23%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.01%	94.97%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.65%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.01%	83.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.65%	97.53%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 163057722
• LOTUS: LTS0226293
• wikiData: Q105260801