2-[4,6-diethyl-6-(2-ethylhex-3-enyl)-3H-1,2-dioxin-3-yl]acetic acid

Details

• Internal ID: 635ceb29-c94c-4364-b0a9-b2fff24748e1
• Taxonomy: Organic oxygen compounds > Organic oxides > Organic peroxides > Dialkyl peroxides
• IUPAC Name: 2-[4,6-diethyl-6-(2-ethylhex-3-enyl)-3H-1,2-dioxin-3-yl]acetic acid
• SMILES (Canonical): CCC=CC(CC)CC1(C=C(C(OO1)CC(=O)O)CC)CC
• SMILES (Isomeric): CCC=CC(CC)CC1(C=C(C(OO1)CC(=O)O)CC)CC
• InChI: InChI=1S/C18H30O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,13-14,16H,5-8,11-12H2,1-4H3,(H,19,20)
• InChI Key: ZQUICPBUMISQIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₄
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.66
• 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	+	0.9709	97.09%
Caco-2	+	0.6657	66.57%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6477	64.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7554	75.54%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5820	58.20%
P-glycoprotein inhibitior	-	0.8513	85.13%
P-glycoprotein substrate	-	0.7507	75.07%
CYP3A4 substrate	+	0.5130	51.30%
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	-	0.7615	76.15%
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	-	0.8639	86.39%
Skin irritation	-	0.5762	57.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6974	69.74%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5853	58.53%
skin sensitisation	-	0.6198	61.98%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8030	80.30%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	+	0.7090	70.90%
Androgen receptor binding	-	0.5608	56.08%
Thyroid receptor binding	+	0.6719	67.19%
Glucocorticoid receptor binding	+	0.6965	69.65%
Aromatase binding	-	0.6173	61.73%
PPAR gamma	+	0.6899	68.99%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.94%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.51%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.24%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.22%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.54%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85069265
• LOTUS: LTS0204353
• wikiData: Q105381758