2-[2-(3,5-Dimethyl-2-oxo-cyclohexyl)-6-oxo-tetrahydro-pyran-4yl]-acetamide

Details

• Internal ID: b1625e1a-2d1c-4a19-a6a1-3e8e36fc3bbe
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide
• SMILES (Canonical): CC1CC(C(=O)C(C1)C2CC(CC(=O)O2)CC(=O)N)C
• SMILES (Isomeric): CC1CC(C(=O)C(C1)C2CC(CC(=O)O2)CC(=O)N)C
• InChI: InChI=1S/C15H23NO4/c1-8-3-9(2)15(19)11(4-8)12-5-10(6-13(16)17)7-14(18)20-12/h8-12H,3-7H2,1-2H3,(H2,16,17)
• InChI Key: SAVFIMRLAWCZGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₄
• Molecular Weight: 281.35 g/mol
• Exact Mass: 281.16270821 g/mol
• Topological Polar Surface Area (TPSA): 86.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:182317
• 2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide
• NCGC00380295-01!2-[2-(3,5-dimethyl-2-oxocyclohexyl)-6-oxooxan-4-yl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9398	93.98%
Caco-2	+	0.7138	71.38%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5289	52.89%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8628	86.28%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9477	94.77%
P-glycoprotein inhibitior	-	0.8096	80.96%
P-glycoprotein substrate	-	0.6386	63.86%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.8417	84.17%
CYP2C9 inhibition	-	0.7702	77.02%
CYP2C19 inhibition	-	0.7810	78.10%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.9274	92.74%
CYP2C8 inhibition	-	0.8238	82.38%
CYP inhibitory promiscuity	-	0.7972	79.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5615	56.15%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.7122	71.22%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6334	63.34%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9257	92.57%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4576	45.76%
Estrogen receptor binding	+	0.6428	64.28%
Androgen receptor binding	+	0.6928	69.28%
Thyroid receptor binding	-	0.5572	55.72%
Glucocorticoid receptor binding	-	0.5124	51.24%
Aromatase binding	-	0.7586	75.86%
PPAR gamma	+	0.6165	61.65%
Honey bee toxicity	-	0.9034	90.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7305	73.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.86%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.21%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.50%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.78%	89.34%
CHEMBL261	P00915	Carbonic anhydrase I	85.07%	96.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.07%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10923981
• LOTUS: LTS0046979
• wikiData: Q104197122