(6-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate

Details

• Internal ID: 6c553438-6d93-4b7b-b149-c1a497304561
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (6-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate
• InChI: InChI=1S/C22H23NO4/c1-23-17-12-18(26-21(24)15-8-4-2-5-9-15)14-19(23)20(13-17)27-22(25)16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3
• InChI Key: JRPXXGFURWDPJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃NO₄
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.16270821 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9626	96.26%
Caco-2	+	0.7852	78.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5203	52.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6331	63.31%
P-glycoprotein inhibitior	+	0.5934	59.34%
P-glycoprotein substrate	-	0.5990	59.90%
CYP3A4 substrate	+	0.5704	57.04%
CYP2C9 substrate	-	0.8216	82.16%
CYP2D6 substrate	+	0.4770	47.70%
CYP3A4 inhibition	-	0.9233	92.33%
CYP2C9 inhibition	-	0.8914	89.14%
CYP2C19 inhibition	-	0.9139	91.39%
CYP2D6 inhibition	-	0.8136	81.36%
CYP1A2 inhibition	-	0.8970	89.70%
CYP2C8 inhibition	-	0.8509	85.09%
CYP inhibitory promiscuity	-	0.9269	92.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9107	91.07%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9490	94.90%
Skin irritation	-	0.8226	82.26%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8234	82.34%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5698	56.98%
skin sensitisation	-	0.9217	92.17%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6613	66.13%
Acute Oral Toxicity (c)	III	0.7058	70.58%
Estrogen receptor binding	-	0.6186	61.86%
Androgen receptor binding	-	0.7314	73.14%
Thyroid receptor binding	-	0.7403	74.03%
Glucocorticoid receptor binding	-	0.6322	63.22%
Aromatase binding	-	0.5539	55.39%
PPAR gamma	-	0.7624	76.24%
Honey bee toxicity	-	0.9144	91.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9021	90.21%

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	96.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	91.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.24%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.85%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.80%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.67%	94.08%
CHEMBL1951	P21397	Monoamine oxidase A	89.40%	91.49%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.68%	97.53%
CHEMBL221	P23219	Cyclooxygenase-1	86.77%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.60%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.14%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.74%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.86%	90.00%
CHEMBL5028	O14672	ADAM10	82.60%	97.50%

Plants that contains it

• Erythroxylum cuneatum

Cross-Links

• PubChem: 162912052
• LOTUS: LTS0226658
• wikiData: Q105134037