N-(9-ethyl-7-hydroxy-8,8-dimethyl-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl)acetamide

Details

• Internal ID: 3cdb1ce5-48c5-4d8e-9c38-7f46b6ba1c69
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: N-(9-ethyl-7-hydroxy-8,8-dimethyl-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl)acetamide
• SMILES (Canonical): CCC1C(C(CC2(O1)C(CC(=O)O2)NC(=O)C)O)(C)C
• SMILES (Isomeric): CCC1C(C(CC2(O1)C(CC(=O)O2)NC(=O)C)O)(C)C
• InChI: InChI=1S/C14H23NO5/c1-5-11-13(3,4)10(17)7-14(19-11)9(15-8(2)16)6-12(18)20-14/h9-11,17H,5-7H2,1-4H3,(H,15,16)
• InChI Key: TYYWRTAIJZHNKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₃NO₅
• Molecular Weight: 285.34 g/mol
• Exact Mass: 285.15762283 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8372	83.72%
Caco-2	+	0.5242	52.42%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6428	64.28%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.8153	81.53%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.8906	89.06%
P-glycoprotein substrate	-	0.5431	54.31%
CYP3A4 substrate	+	0.5879	58.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8444	84.44%
CYP3A4 inhibition	-	0.9255	92.55%
CYP2C9 inhibition	-	0.8953	89.53%
CYP2C19 inhibition	-	0.9187	91.87%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9465	94.65%
CYP2C8 inhibition	-	0.7882	78.82%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9901	99.01%
Skin irritation	-	0.7640	76.40%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6889	68.89%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5893	58.93%
skin sensitisation	-	0.8435	84.35%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.4479	44.79%
Estrogen receptor binding	+	0.7578	75.78%
Androgen receptor binding	-	0.4942	49.42%
Thyroid receptor binding	+	0.6550	65.50%
Glucocorticoid receptor binding	+	0.6251	62.51%
Aromatase binding	+	0.5498	54.98%
PPAR gamma	-	0.5772	57.72%
Honey bee toxicity	-	0.8710	87.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5324	53.24%
Fish aquatic toxicity	+	0.8083	80.83%

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	97.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.48%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	85.98%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	85.17%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.68%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	83.57%	94.73%
CHEMBL299	P17252	Protein kinase C alpha	83.10%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.53%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163039882
• LOTUS: LTS0142685
• wikiData: Q104197968