[2-(2,2-Dimethylchromen-6-yl)-2-oxoethyl] acetate

Details

• Internal ID: 875cf955-192a-4692-baec-52c28a7b2d15
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [2-(2,2-dimethylchromen-6-yl)-2-oxoethyl] acetate
• InChI: InChI=1S/C15H16O4/c1-10(16)18-9-13(17)11-4-5-14-12(8-11)6-7-15(2,3)19-14/h4-8H,9H2,1-3H3
• InChI Key: LORIDAQKSAOIRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• 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	+	0.9880	98.80%
Caco-2	+	0.7240	72.40%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8143	81.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6488	64.88%
P-glycoprotein inhibitior	-	0.9018	90.18%
P-glycoprotein substrate	-	0.8023	80.23%
CYP3A4 substrate	+	0.5216	52.16%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.6639	66.39%
CYP2C9 inhibition	+	0.6187	61.87%
CYP2C19 inhibition	+	0.6636	66.36%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	+	0.7526	75.26%
CYP2C8 inhibition	+	0.5499	54.99%
CYP inhibitory promiscuity	+	0.7591	75.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6421	64.21%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.6541	65.41%
Skin irritation	-	0.8074	80.74%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4856	48.56%
Micronuclear	-	0.7467	74.67%
Hepatotoxicity	-	0.5819	58.19%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6799	67.99%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	+	0.8163	81.63%
Androgen receptor binding	-	0.6164	61.64%
Thyroid receptor binding	-	0.7180	71.80%
Glucocorticoid receptor binding	-	0.5114	51.14%
Aromatase binding	+	0.7238	72.38%
PPAR gamma	+	0.5190	51.90%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6302	63.02%
Fish aquatic toxicity	+	0.9786	97.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL4208	P20618	Proteasome component C5	93.49%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.19%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.82%	89.00%

Plants that contains it

• Arnica sachalinensis

Cross-Links

• PubChem: 15172603
• LOTUS: LTS0147028
• wikiData: Q105154878