8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-2-(phenylmethyl)-, acetate (ester)

Details

• Internal ID: 7d1ffb2c-2633-44ff-9317-97f0a882800a
• Taxonomy: Organoheterocyclic compounds > Piperidines > Benzylpiperidines > 3-benzylpiperidines
• IUPAC Name: (2-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) acetate
• InChI: InChI=1S/C17H23NO2/c1-12(19)20-17-11-14-8-9-16(18(14)2)15(17)10-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3
• InChI Key: OGPKDZFHCUWZQQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₂
• Molecular Weight: 273.37 g/mol
• Exact Mass: 273.172878976 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2-Benzyltropan-3-ol acetate
• OGPKDZFHCUWZQQ-UHFFFAOYSA-N
• 8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-2-(phenylmethyl)-, acetate (ester)
• 2-Benzyl-8-methyl-8-azabicyclo[3.2.1]oct-3-yl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.9472	94.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5715	57.15%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	+	0.8250	82.50%
BSEP inhibitior	-	0.6530	65.30%
P-glycoprotein inhibitior	-	0.8605	86.05%
P-glycoprotein substrate	+	0.5533	55.33%
CYP3A4 substrate	+	0.6082	60.82%
CYP2C9 substrate	-	0.8331	83.31%
CYP2D6 substrate	+	0.3665	36.65%
CYP3A4 inhibition	-	0.8628	86.28%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8648	86.48%
CYP2D6 inhibition	+	0.8914	89.14%
CYP1A2 inhibition	-	0.7933	79.33%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.8181	81.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9921	99.21%
Skin irritation	-	0.8103	81.03%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7888	78.88%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7188	71.88%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.4624	46.24%
Acute Oral Toxicity (c)	III	0.6465	64.65%
Estrogen receptor binding	-	0.8419	84.19%
Androgen receptor binding	-	0.7565	75.65%
Thyroid receptor binding	-	0.6627	66.27%
Glucocorticoid receptor binding	-	0.7629	76.29%
Aromatase binding	-	0.7189	71.89%
PPAR gamma	-	0.8718	87.18%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.7477	74.77%

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	98.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.67%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.63%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.22%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	86.98%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.95%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.73%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.58%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.19%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.03%	97.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 611742
• LOTUS: LTS0272534
• wikiData: Q105191754