methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetate

Details

• Internal ID: cb2f3da0-3033-4aa1-abea-82b79ef906fb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters
• IUPAC Name: methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetate
• InChI: InChI=1S/C19H34O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h14-15,17H,6-13H2,1-5H3/t15-,17-,19+/m0/s1
• InChI Key: HOUYHRRILQWCPH-VDZJLULYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₄
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.24570956 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.97
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	+	0.8452	84.52%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5759	57.59%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.7994	79.94%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7661	76.61%
P-glycoprotein inhibitior	-	0.6487	64.87%
P-glycoprotein substrate	+	0.5458	54.58%
CYP3A4 substrate	+	0.5934	59.34%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8699	86.99%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	-	0.8258	82.58%
CYP2C19 inhibition	-	0.7167	71.67%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.7180	71.80%
CYP2C8 inhibition	-	0.7120	71.20%
CYP inhibitory promiscuity	-	0.7018	70.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6366	63.66%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.8174	81.74%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9757	97.57%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7434	74.34%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5915	59.15%
skin sensitisation	-	0.7249	72.49%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7068	70.68%
Acute Oral Toxicity (c)	III	0.4701	47.01%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	+	0.5234	52.34%
Thyroid receptor binding	+	0.6916	69.16%
Glucocorticoid receptor binding	+	0.7778	77.78%
Aromatase binding	-	0.4851	48.51%
PPAR gamma	+	0.5397	53.97%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9694	96.94%

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	97.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.16%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.75%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.38%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.08%	92.88%
CHEMBL230	P35354	Cyclooxygenase-2	83.20%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.66%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.52%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101898597
• LOTUS: LTS0116363
• wikiData: Q105031549