4-Methoxystyrene

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	39d90d36-6a92-43f5-856a-6882139c0a63
Taxonomy	Benzenoids > Phenol ethers > Anisoles
IUPAC Name	1-ethenyl-4-methoxybenzene
SMILES (Canonical)	COC1=CC=C(C=C1)C=C
SMILES (Isomeric)	COC1=CC=C(C=C1)C=C
InChI	InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3
InChI Key	UAJRSHJHFRVGMG-UHFFFAOYSA-N
Popularity	578 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₀O
Molecular Weight	134.17 g/mol
Exact Mass	134.073164938 g/mol
Topological Polar Surface Area (TPSA)	9.20 Å²
XlogP	3.10
Atomic LogP (AlogP)	2.34
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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637-69-4

1-Methoxy-4-vinylbenzene

4-VINYLANISOLE

p-Methoxystyrene

1-ethenyl-4-methoxybenzene

Benzene, 1-ethenyl-4-methoxy-

p-Vinylanisole

Anisole, p-vinyl-

1-methoxy-4-vinyl-benzene

NSC 42171

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9434	94.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9496	94.96%
OATP1B3 inhibitior	+	0.9802	98.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8375	83.75%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9873	98.73%
CYP3A4 substrate	-	0.6897	68.97%
CYP2C9 substrate	+	0.7282	72.82%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.5669	56.69%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	+	0.7469	74.69%
CYP2C8 inhibition	-	0.9201	92.01%
CYP inhibitory promiscuity	-	0.6114	61.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5629	56.29%
Carcinogenicity (trinary)	Non-required	0.5159	51.59%
Eye corrosion	+	0.9178	91.78%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.5892	58.92%
Skin corrosion	-	0.7326	73.26%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6277	62.77%
Micronuclear	-	0.9019	90.19%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.9120	91.20%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5952	59.52%
Acute Oral Toxicity (c)	III	0.8564	85.64%
Estrogen receptor binding	-	0.8183	81.83%
Androgen receptor binding	-	0.6662	66.62%
Thyroid receptor binding	-	0.8466	84.66%
Glucocorticoid receptor binding	-	0.8569	85.69%
Aromatase binding	-	0.8602	86.02%
PPAR gamma	-	0.7991	79.91%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8981	89.81%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.62%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.41%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.73%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	85.51%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL240	Q12809	HERG	82.09%	89.76%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.66%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	81.40%	91.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.