2-[6-(2,4-Diethylocta-1,5-dienyl)-4,6-diethyldioxan-3-yl]acetic acid

Details

• Internal ID: e5eaac9b-156b-4381-a471-9b21c3b9374c
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[6-(2,4-diethylocta-1,5-dienyl)-4,6-diethyldioxan-3-yl]acetic acid
• InChI: InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)
• InChI Key: HGRUNRAUYWALHI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₄
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9709	97.09%
Caco-2	+	0.5996	59.96%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6477	64.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8014	80.14%
P-glycoprotein inhibitior	-	0.6341	63.41%
P-glycoprotein substrate	-	0.6087	60.87%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.7290	72.90%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.8394	83.94%
CYP2C8 inhibition	-	0.6725	67.25%
CYP inhibitory promiscuity	-	0.9338	93.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.9434	94.34%
Skin irritation	-	0.5762	57.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6897	68.97%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5507	55.07%
skin sensitisation	-	0.6198	61.98%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7019	70.19%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	+	0.8469	84.69%
Androgen receptor binding	-	0.4917	49.17%
Thyroid receptor binding	+	0.7501	75.01%
Glucocorticoid receptor binding	+	0.7731	77.31%
Aromatase binding	+	0.6348	63.48%
PPAR gamma	+	0.6495	64.95%
Honey bee toxicity	-	0.8379	83.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9409	94.09%

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	96.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.83%	96.61%
CHEMBL236	P41143	Delta opioid receptor	85.01%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	84.58%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.28%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.98%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.37%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836497
• LOTUS: LTS0005272
• wikiData: Q105027935