2-[4,6-Diethyl-6-(2-ethylhex-3-enyl)dioxan-3-yl]acetic acid

Details

• Internal ID: 146eb990-4e4a-4555-90d6-8fb42d6a4ea0
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[4,6-diethyl-6-(2-ethylhex-3-enyl)dioxan-3-yl]acetic acid
• InChI: InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,14-16H,5-8,11-13H2,1-4H3,(H,19,20)
• InChI Key: YVVXYLLLKHONAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9618	96.18%
Caco-2	+	0.6856	68.56%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6025	60.25%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6192	61.92%
P-glycoprotein inhibitior	-	0.8240	82.40%
P-glycoprotein substrate	-	0.7501	75.01%
CYP3A4 substrate	+	0.5372	53.72%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.7626	76.26%
CYP2C9 inhibition	-	0.8788	87.88%
CYP2C19 inhibition	-	0.8622	86.22%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.8450	84.50%
CYP2C8 inhibition	-	0.8264	82.64%
CYP inhibitory promiscuity	-	0.9671	96.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6894	68.94%
Eye corrosion	-	0.9544	95.44%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.6126	61.26%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6620	66.20%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.6501	65.01%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6815	68.15%
Acute Oral Toxicity (c)	III	0.6065	60.65%
Estrogen receptor binding	+	0.8757	87.57%
Androgen receptor binding	-	0.5362	53.62%
Thyroid receptor binding	+	0.6577	65.77%
Glucocorticoid receptor binding	+	0.5938	59.38%
Aromatase binding	-	0.6031	60.31%
PPAR gamma	+	0.5414	54.14%
Honey bee toxicity	-	0.8573	85.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9156	91.56%

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	97.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.96%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.07%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.80%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.31%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.39%	97.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.18%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.17%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162984790
• LOTUS: LTS0175781
• wikiData: Q105366100