(1-Acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate

Details

• Internal ID: 1fa0de19-8ab8-405d-90b0-2073e56e3f6d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: (1-acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate
• SMILES (Canonical): CC(=O)N1CC(C(C(C1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)N1CC(C(C(C1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H23NO9/c1-8(18)17-6-14(24-10(3)20)16(26-12(5)22)15(25-11(4)21)13(17)7-23-9(2)19/h13-16H,6-7H2,1-5H3
• InChI Key: UWAXKEPCPIIJKB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₉
• Molecular Weight: 373.35 g/mol
• Exact Mass: 373.13728131 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6373	63.73%
Caco-2	+	0.6447	64.47%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6699	66.99%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7334	73.34%
P-glycoprotein inhibitior	-	0.6049	60.49%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	+	0.5484	54.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.8704	87.04%
CYP2C9 inhibition	-	0.9078	90.78%
CYP2C19 inhibition	-	0.8157	81.57%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	-	0.8623	86.23%
CYP2C8 inhibition	-	0.9810	98.10%
CYP inhibitory promiscuity	-	0.7388	73.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.8545	85.45%
Skin irritation	-	0.7797	77.97%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5473	54.73%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5003	50.03%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6837	68.37%
Nephrotoxicity	+	0.6021	60.21%
Acute Oral Toxicity (c)	III	0.6933	69.33%
Estrogen receptor binding	+	0.5933	59.33%
Androgen receptor binding	-	0.6476	64.76%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5652	56.52%
Aromatase binding	-	0.7119	71.19%
PPAR gamma	-	0.4887	48.87%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
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	98.06%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.46%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	91.88%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.61%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.99%	95.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.52%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.41%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	81.48%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.32%	94.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.92%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.88%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.11%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74930201
• LOTUS: LTS0015067
• wikiData: Q105280249