2-[2-(2,6-Dimethyl-1,2-dihydronaphthalen-1-yl)ethyl]-2,3-dihydropyran-6-one

Details

• Internal ID: b894651d-0d11-4be0-85c3-0c2bedaa863b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 2-[2-(2,6-dimethyl-1,2-dihydronaphthalen-1-yl)ethyl]-2,3-dihydropyran-6-one
• InChI: InChI=1S/C19H22O2/c1-13-6-10-18-15(12-13)8-7-14(2)17(18)11-9-16-4-3-5-19(20)21-16/h3,5-8,10,12,14,16-17H,4,9,11H2,1-2H3
• InChI Key: AIYMNSKXLDSRNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.9024	90.24%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4319	43.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8881	88.81%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5702	57.02%
P-glycoprotein inhibitior	-	0.6889	68.89%
P-glycoprotein substrate	-	0.6182	61.82%
CYP3A4 substrate	+	0.5577	55.77%
CYP2C9 substrate	-	0.6093	60.93%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	-	0.6894	68.94%
CYP2C9 inhibition	-	0.8506	85.06%
CYP2C19 inhibition	-	0.5273	52.73%
CYP2D6 inhibition	-	0.9006	90.06%
CYP1A2 inhibition	+	0.6173	61.73%
CYP2C8 inhibition	-	0.7635	76.35%
CYP inhibitory promiscuity	-	0.6017	60.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6234	62.34%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.9633	96.33%
Skin irritation	-	0.6208	62.08%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9021	90.21%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6927	69.27%
skin sensitisation	+	0.6091	60.91%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7247	72.47%
Acute Oral Toxicity (c)	III	0.7144	71.44%
Estrogen receptor binding	+	0.6078	60.78%
Androgen receptor binding	-	0.5054	50.54%
Thyroid receptor binding	-	0.7061	70.61%
Glucocorticoid receptor binding	-	0.4707	47.07%
Aromatase binding	-	0.7450	74.50%
PPAR gamma	-	0.8242	82.42%
Honey bee toxicity	-	0.9216	92.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9612	96.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.20%	94.80%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.09%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.75%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	84.40%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.22%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	83.84%	89.63%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.31%	90.93%
CHEMBL240	Q12809	HERG	81.99%	89.76%
CHEMBL3568	P29475	Nitric-oxide synthase, brain	81.13%	95.46%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.24%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162845027
• LOTUS: LTS0024029
• wikiData: Q103816162