4-Methylstyrene

Details

• Internal ID: 5fc50716-a7ee-42e2-9da5-71dac49f7a38
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 1-ethenyl-4-methylbenzene
• SMILES (Canonical): CC1=CC=C(C=C1)C=C
• SMILES (Isomeric): CC1=CC=C(C=C1)C=C
• InChI: InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
• InChI Key: JLBJTVDPSNHSKJ-UHFFFAOYSA-N
• Popularity: 746 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀
• Molecular Weight: 118.18 g/mol
• Exact Mass: 118.078250319 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 622-97-9
• P-Methylstyrene
• 1-Methyl-4-vinylbenzene
• 1-Ethenyl-4-methylbenzene
• 4-VINYLTOLUENE
• Methylstyrene
• p-Vinyltoluene
• Benzene, 1-ethenyl-4-methyl-
• 1-p-Tolylethene
• Styrene, p-methyl-
• p-Methyl styrene
• 1319-73-9
• para-Methylstyrene
• 24936-41-2
• poly(4-methyl styrene)
• p-Methylstyrene, stabilized
• HJ7H0G60Q0
• DTXSID3020889
• DTXCID10889
• CAS-622-97-9
• CCRIS 3488
• HSDB 6503
• EINECS 210-762-8
• BRN 1209317
• UNII-HJ7H0G60Q0
• p-Methyl-styrene
• paramethyl styrene
• (4-Tolyl)ethene
• p-MS
• METHYLSTYRENE, P-
• 4-05-00-01369 (Beilstein Handbook Reference)
• 4-VINYLTOLUENE [HSDB]
• 1-(4-Methylphenyl)-1-ethene
• CHEMBL3187064
• CHEBI:173312
• EINECS 215-292-7
• Tox21_202394
• Tox21_302751
• MFCD00008621
• Benzene, ethenyl-, monomethyl deriv.
• AKOS009031478
• 4-Methylstyrene (stabilized with TBC)
• NCGC00249220-01
• NCGC00256510-01
• NCGC00259943-01
• FT-0619109
• M0428
• EN300-20627
• J-015739
• Q2497958
• F0001-1664
• Z104479340
• 1-Methyl-4-vinylbenzene contains 3,5-di-tert-butylcatechol as inhibitor
• 4-Methylstyrene, 96%, contains 3,5-di-tert-butylcatechol as inhibitor
• InChI=1/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H
• 4-Methylstyrene, >=99.0%, contains ~0.005% 4-tert-butylcatechol as inhibitor
• 54193-24-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.9700	97.00%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4725	47.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8203	82.03%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9922	99.22%
CYP3A4 substrate	-	0.7731	77.31%
CYP2C9 substrate	-	0.7067	70.67%
CYP2D6 substrate	-	0.7432	74.32%
CYP3A4 inhibition	-	0.9040	90.40%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.8757	87.57%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6702	67.02%
CYP2C8 inhibition	-	0.9643	96.43%
CYP inhibitory promiscuity	-	0.7157	71.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5564	55.64%
Carcinogenicity (trinary)	Warning	0.5138	51.38%
Eye corrosion	+	0.9973	99.73%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9258	92.58%
Skin corrosion	-	0.6007	60.07%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6949	69.49%
Micronuclear	-	0.9541	95.41%
Hepatotoxicity	+	0.8899	88.99%
skin sensitisation	+	0.9865	98.65%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.4716	47.16%
Acute Oral Toxicity (c)	III	0.8917	89.17%
Estrogen receptor binding	-	0.8349	83.49%
Androgen receptor binding	-	0.8586	85.86%
Thyroid receptor binding	-	0.8455	84.55%
Glucocorticoid receptor binding	-	0.9254	92.54%
Aromatase binding	-	0.8603	86.03%
PPAR gamma	-	0.8002	80.02%
Honey bee toxicity	-	0.9334	93.34%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9780	97.80%

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	92.54%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.86%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	91.16%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	85.45%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL240	Q12809	HERG	81.50%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.42%	96.00%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 12161
• LOTUS: LTS0274783
• wikiData: Q2497958