1-Ethenyl-2,4-dimethoxybenzene

Details

• Internal ID: 1bbfc518-bcd4-454d-a082-cdcbab1a3e56
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 1-ethenyl-2,4-dimethoxybenzene
• InChI: InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)7-10(8)12-3/h4-7H,1H2,2-3H3
• InChI Key: GNHVCDAPMWHFKG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 40243-84-3
• 2,4-dimethoxystyrene
• 2,4-Dimethoxy-1-vinylbenzene
• SCHEMBL3627239
• AKOS013990305
• CS-0302710
• EN300-188183
• A1-32098

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7775	77.75%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7890	78.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9894	98.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8506	85.06%
P-glycoprotein inhibitior	-	0.9750	97.50%
P-glycoprotein substrate	-	0.9440	94.40%
CYP3A4 substrate	-	0.6382	63.82%
CYP2C9 substrate	+	0.7282	72.82%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.7844	78.44%
CYP2C9 inhibition	-	0.9583	95.83%
CYP2C19 inhibition	-	0.5618	56.18%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	+	0.7822	78.22%
CYP2C8 inhibition	-	0.6367	63.67%
CYP inhibitory promiscuity	+	0.6096	60.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6473	64.73%
Carcinogenicity (trinary)	Non-required	0.5887	58.87%
Eye corrosion	+	0.8524	85.24%
Eye irritation	+	0.9917	99.17%
Skin irritation	+	0.5819	58.19%
Skin corrosion	-	0.8367	83.67%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6042	60.42%
Micronuclear	-	0.7667	76.67%
Hepatotoxicity	+	0.5710	57.10%
skin sensitisation	+	0.8716	87.16%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6897	68.97%
Acute Oral Toxicity (c)	III	0.8209	82.09%
Estrogen receptor binding	-	0.7666	76.66%
Androgen receptor binding	-	0.7370	73.70%
Thyroid receptor binding	-	0.8473	84.73%
Glucocorticoid receptor binding	-	0.9387	93.87%
Aromatase binding	-	0.8195	81.95%
PPAR gamma	-	0.8717	87.17%
Honey bee toxicity	-	0.8681	86.81%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9518	95.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.18%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.81%	96.00%
CHEMBL4208	P20618	Proteasome component C5	91.22%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.02%	97.36%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.66%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	84.74%	93.31%
CHEMBL2581	P07339	Cathepsin D	83.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.62%	94.00%
CHEMBL2487	P05067	Beta amyloid A4 protein	80.02%	96.74%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.01%	95.89%

Plants that contains it

• Dorstenia barnimiana

Cross-Links

• PubChem: 11506513
• LOTUS: LTS0161985
• wikiData: Q105012537