(2-Benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate

Details

• Internal ID: f791fc14-4008-4821-b4e8-43d786673b6e
• Taxonomy: Organoheterocyclic compounds > Piperidines > Benzylpiperidines > 3-benzylpiperidines
• IUPAC Name: (2-benzyl-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
• InChI: InChI=1S/C17H23NO3/c1-11(19)21-16-10-13-9-15(20)17(18(13)2)14(16)8-12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3
• InChI Key: ALFQXJMKHQUKOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₃
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.16779360 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.61
• 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	+	0.9349	93.49%
Caco-2	+	0.8879	88.79%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4847	48.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9470	94.70%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.6194	61.94%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.5642	56.42%
CYP3A4 substrate	+	0.5759	57.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3789	37.89%
CYP3A4 inhibition	-	0.8916	89.16%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8759	87.59%
CYP2D6 inhibition	-	0.6147	61.47%
CYP1A2 inhibition	-	0.8256	82.56%
CYP2C8 inhibition	-	0.8589	85.89%
CYP inhibitory promiscuity	-	0.8765	87.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6540	65.40%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9957	99.57%
Skin irritation	-	0.8124	81.24%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6991	69.91%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	+	0.5096	50.96%
skin sensitisation	-	0.8923	89.23%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.6215	62.15%
Estrogen receptor binding	-	0.8412	84.12%
Androgen receptor binding	-	0.5925	59.25%
Thyroid receptor binding	-	0.6576	65.76%
Glucocorticoid receptor binding	-	0.7166	71.66%
Aromatase binding	-	0.7298	72.98%
PPAR gamma	-	0.8663	86.63%
Honey bee toxicity	-	0.7942	79.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.7318	73.18%

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	99.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.24%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	92.01%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.61%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.42%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.24%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.38%	91.19%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.25%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163085541
• LOTUS: LTS0203051
• wikiData: Q104914088