2-Methoxy-4-vinylphenyl acetate

Details

• Internal ID: 607ee0af-2979-4afb-9aef-c9f1a393ad88
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-ethenyl-2-methoxyphenyl) acetate
• SMILES (Canonical): CC(=O)OC1=C(C=C(C=C1)C=C)OC
• SMILES (Isomeric): CC(=O)OC1=C(C=C(C=C1)C=C)OC
• InChI: InChI=1S/C11H12O3/c1-4-9-5-6-10(14-8(2)12)11(7-9)13-3/h4-7H,1H2,2-3H3
• InChI Key: FTBUUBIPWKNBRF-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 4-Acetoxy-3-methoxystyrene
• 46316-15-8
• 3-methoxy-4-acetoxystyrene
• SCHEMBL727002
• 2-Methoxy-4-vinylphenyl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7960	79.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8692	86.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9836	98.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6916	69.16%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.9334	93.34%
CYP3A4 substrate	-	0.6027	60.27%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.7583	75.83%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.6126	61.26%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	+	0.5054	50.54%
CYP2C8 inhibition	-	0.6678	66.78%
CYP inhibitory promiscuity	-	0.6381	63.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7264	72.64%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	+	0.7561	75.61%
Eye irritation	+	0.9686	96.86%
Skin irritation	+	0.6417	64.17%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5477	54.77%
Micronuclear	-	0.5993	59.93%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8428	84.28%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5833	58.33%
Acute Oral Toxicity (c)	III	0.8295	82.95%
Estrogen receptor binding	-	0.6311	63.11%
Androgen receptor binding	-	0.8060	80.60%
Thyroid receptor binding	-	0.6857	68.57%
Glucocorticoid receptor binding	-	0.9146	91.46%
Aromatase binding	-	0.7179	71.79%
PPAR gamma	-	0.7981	79.81%
Honey bee toxicity	-	0.7253	72.53%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6352	63.52%
Fish aquatic toxicity	+	0.9858	98.58%

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	93.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.71%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.57%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.33%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	84.17%	90.20%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.89%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.53%	97.21%

Plants that contains it

• Ixora chinensis

Cross-Links

• PubChem: 591597
• NPASS: NPC166226