2-[6-Methyl-6-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]dioxan-3-yl]propanoic acid

Details

• Internal ID: 2c90de83-948f-4020-b948-b6344f522e7b
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[6-methyl-6-[2-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)ethyl]dioxan-3-yl]propanoic acid
• InChI: InChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26)
• InChI Key: GDGRBTCRWIRALV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₄
• Molecular Weight: 392.60 g/mol
• Exact Mass: 392.29265975 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9657	96.57%
Caco-2	+	0.5349	53.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5531	55.31%
OATP2B1 inhibitior	-	0.7190	71.90%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.8798	87.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6715	67.15%
P-glycoprotein inhibitior	-	0.5281	52.81%
P-glycoprotein substrate	-	0.7113	71.13%
CYP3A4 substrate	+	0.5995	59.95%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.7127	71.27%
CYP2C9 inhibition	-	0.8368	83.68%
CYP2C19 inhibition	-	0.8707	87.07%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.6855	68.55%
CYP2C8 inhibition	-	0.6385	63.85%
CYP inhibitory promiscuity	-	0.8696	86.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9004	90.04%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4906	49.06%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	-	0.6584	65.84%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7410	74.10%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.5870	58.70%
Estrogen receptor binding	+	0.7635	76.35%
Androgen receptor binding	-	0.4878	48.78%
Thyroid receptor binding	+	0.7567	75.67%
Glucocorticoid receptor binding	+	0.7478	74.78%
Aromatase binding	+	0.7090	70.90%
PPAR gamma	+	0.6152	61.52%
Honey bee toxicity	-	0.9295	92.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	98.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.07%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.34%	93.56%
CHEMBL4208	P20618	Proteasome component C5	85.95%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.06%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.87%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.22%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.07%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.93%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22297872
• LOTUS: LTS0254496
• wikiData: Q105006700