(1-Acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl) acetate

Details

• Internal ID: 978d6e76-de72-4c89-895a-fc5ac0284c3d
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: (1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl) acetate
• SMILES (Canonical): CC(=O)OC1CN2CCCCC2C1OC(=O)C
• SMILES (Isomeric): CC(=O)OC1CN2CCCCC2C1OC(=O)C
• InChI: InChI=1S/C12H19NO4/c1-8(14)16-11-7-13-6-4-3-5-10(13)12(11)17-9(2)15/h10-12H,3-7H2,1-2H3
• InChI Key: VAWLYESBWKGRCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₄
• Molecular Weight: 241.28 g/mol
• Exact Mass: 241.13140809 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8257	82.57%
Caco-2	+	0.8283	82.83%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6586	65.86%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9662	96.62%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9269	92.69%
P-glycoprotein inhibitior	-	0.9106	91.06%
P-glycoprotein substrate	-	0.8938	89.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3969	39.69%
CYP3A4 inhibition	-	0.9579	95.79%
CYP2C9 inhibition	-	0.9387	93.87%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.8363	83.63%
CYP1A2 inhibition	-	0.6282	62.82%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.8972	89.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6145	61.45%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5987	59.87%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6798	67.98%
Acute Oral Toxicity (c)	III	0.6369	63.69%
Estrogen receptor binding	-	0.7371	73.71%
Androgen receptor binding	-	0.7330	73.30%
Thyroid receptor binding	-	0.6583	65.83%
Glucocorticoid receptor binding	-	0.7402	74.02%
Aromatase binding	-	0.8650	86.50%
PPAR gamma	-	0.8410	84.10%
Honey bee toxicity	-	0.9605	96.05%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5905	59.05%
Fish aquatic toxicity	-	0.7221	72.21%

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	96.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.07%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.50%	98.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.63%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.76%	93.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.49%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.37%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.15%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%

Plants that contains it

• Astragalus oxyphysus

Cross-Links

• PubChem: 13308888
• LOTUS: LTS0176004
• wikiData: Q105283032