1,2,3,5,6,7,8,8a-Octahydroindolizin-1-yl acetate

Details

• Internal ID: 446a5181-26c0-4852-b6fb-aef6c161b21b
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: 1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl acetate
• SMILES (Canonical): CC(=O)OC1CCN2C1CCCC2
• SMILES (Isomeric): CC(=O)OC1CCN2C1CCCC2
• InChI: InChI=1S/C10H17NO2/c1-8(12)13-10-5-7-11-6-3-2-4-9(10)11/h9-10H,2-7H2,1H3
• InChI Key: JYAWVBFUJBVQLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₂
• Molecular Weight: 183.25 g/mol
• Exact Mass: 183.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.7900	79.00%
Blood Brain Barrier	+	0.8759	87.59%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9650	96.50%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9249	92.49%
P-glycoprotein inhibitior	-	0.9781	97.81%
P-glycoprotein substrate	-	0.9141	91.41%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3969	39.69%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.8533	85.33%
CYP2D6 inhibition	-	0.7404	74.04%
CYP1A2 inhibition	-	0.7275	72.75%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.8725	87.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6025	60.25%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.7430	74.30%
Skin irritation	-	0.7401	74.01%
Skin corrosion	-	0.8353	83.53%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5841	58.41%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.6818	68.18%
Acute Oral Toxicity (c)	III	0.6782	67.82%
Estrogen receptor binding	-	0.8688	86.88%
Androgen receptor binding	-	0.8033	80.33%
Thyroid receptor binding	-	0.8325	83.25%
Glucocorticoid receptor binding	-	0.7588	75.88%
Aromatase binding	-	0.8533	85.33%
PPAR gamma	-	0.9198	91.98%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7005	70.05%
Fish aquatic toxicity	-	0.9274	92.74%

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	95.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.37%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.52%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.74%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.27%	93.03%
CHEMBL4040	P28482	MAP kinase ERK2	83.83%	83.82%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.41%	95.50%

Plants that contains it

• Astragalus oxyphysus

Cross-Links

• PubChem: 14110557
• LOTUS: LTS0039251
• wikiData: Q105136889