2,4,6-Trimethoxystyrene

Details

• Internal ID: 6869660e-a82b-430d-ad71-bf915dcd6257
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2-ethenyl-1,3,5-trimethoxybenzene
• InChI: InChI=1S/C11H14O3/c1-5-9-10(13-3)6-8(12-2)7-11(9)14-4/h5-7H,1H2,2-4H3
• InChI Key: CORMBJOFDGICKF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 40243-91-2
• DTXSID60345080
• RefChem:82137
• DTXCID10296154
• CORMBJOFDGICKF-UHFFFAOYSA-N
• 2-ethenyl-1,3,5-trimethoxybenzene
• 1,3,5-Trimethoxy-2-vinylbenzene
• SCHEMBL2417420
• SCHEMBL5187642
• 1,3,5-trimethoxy-2-vinyl-benzene
• 1,3,5-Trimethoxy-2-vinylbenzene #
• AKOS013992396
• CS-0302642
• EN300-1865829

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6865	68.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7979	79.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9862	98.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8728	87.28%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.9728	97.28%
CYP3A4 substrate	-	0.7222	72.22%
CYP2C9 substrate	+	0.7282	72.82%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.5980	59.80%
CYP2C9 inhibition	-	0.9752	97.52%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	+	0.6473	64.73%
CYP2C8 inhibition	-	0.7970	79.70%
CYP inhibitory promiscuity	+	0.6171	61.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6856	68.56%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	+	0.6378	63.78%
Eye irritation	+	0.9839	98.39%
Skin irritation	-	0.5738	57.38%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	-	0.7167	71.67%
Hepatotoxicity	+	0.5960	59.60%
skin sensitisation	-	0.6084	60.84%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.8031	80.31%
Estrogen receptor binding	-	0.7237	72.37%
Androgen receptor binding	-	0.6777	67.77%
Thyroid receptor binding	-	0.6773	67.73%
Glucocorticoid receptor binding	-	0.9060	90.60%
Aromatase binding	-	0.6938	69.38%
PPAR gamma	-	0.7481	74.81%
Honey bee toxicity	-	0.8510	85.10%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.08%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.09%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	82.06%	93.31%
CHEMBL4208	P20618	Proteasome component C5	80.84%	90.00%

Plants that contains it

• Zieria chevalieri

Cross-Links

• PubChem: 601764
• LOTUS: LTS0147597
• wikiData: Q82117331