4-Methoxybenzyl acetate

Details

• Internal ID: 45a484ae-3a87-4cff-b634-e125293b573b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: (4-methoxyphenyl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CC=C(C=C1)OC
• SMILES (Isomeric): CC(=O)OCC1=CC=C(C=C1)OC
• InChI: InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
• InChI Key: HFNGYHHRRMSKEU-UHFFFAOYSA-N
• Popularity: 44 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Anisyl acetate
• 104-21-2
• (4-methoxyphenyl)methyl acetate
• Cassie ketone
• P-METHOXYBENZYL ACETATE
• Benzyl alcohol, p-methoxy-, acetate
• p-Methoxybenzyl alcohol acetate
• Benzenemethanol, 4-methoxy-, acetate
• Benzenemethanol, 4-methoxy-, 1-acetate
• 4-Methoxybenzenemethanol, acetate
• Anisyl acetate, p-isomer
• Acetic Acid 4-Methoxybenzyl Ester
• FEMA No. 2098
• 4-Methoxybenzenenemethyl acetate
• MFCD00038509
• NSC 46102
• 2GEC7KBO31
• DTXSID1044770
• Acetic acid p-methoxybenzyl ester
• NSC-46102
• p-anisyl acetate
• Anisyl acetate (natural)
• Acetic Acid Anisyl Ester
• Methoxybenzyl acetate, p-
• UNII-2GEC7KBO31
• 4-Anisyl acetate
• EINECS 203-185-8
• AI3-04097
• DSSTox_CID_24770
• DSSTox_RID_82370
• DSSTox_GSID_47470
• ANISYL ACETATE [FCC]
• ANISYL ACETATE [FHFI]
• SCHEMBL112518
• CHEMBL3184606
• DTXCID9024770
• FEMA 2098
• CHEBI:193729
• NSC46102
• Anisyl acetate, natural, 97%, FG
• Tox21_301116
• Tox21_302726
• AC8426
• Anisyl acetate, >=97%, FCC, FG
• AKOS005720839
• 4-METHOXYBENZENEMETHANOL ACETATE
• CS-W017197
• NCGC00248293-01
• NCGC00255016-01
• NCGC00256867-01
• CAS-104-21-2
• SY033222
• VS-08628
• CAS-1331-83-5
• A0886
• Benzyl alcohol, p-methoxy-, acetate (8CI)
• FT-0631567
• A896265
• Q2823825
• W-108820

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9167	91.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6993	69.93%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9747	97.47%
CYP3A4 substrate	-	0.6052	60.52%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8196	81.96%
CYP3A4 inhibition	-	0.9680	96.80%
CYP2C9 inhibition	-	0.9728	97.28%
CYP2C19 inhibition	-	0.9061	90.61%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	+	0.7508	75.08%
CYP2C8 inhibition	-	0.8744	87.44%
CYP inhibitory promiscuity	-	0.7879	78.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6459	64.59%
Carcinogenicity (trinary)	Non-required	0.7061	70.61%
Eye corrosion	-	0.6096	60.96%
Eye irritation	+	0.9649	96.49%
Skin irritation	+	0.5667	56.67%
Skin corrosion	-	0.9889	98.89%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4630	46.30%
Micronuclear	-	0.8452	84.52%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8458	84.58%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.5526	55.26%
Acute Oral Toxicity (c)	III	0.8035	80.35%
Estrogen receptor binding	-	0.8266	82.66%
Androgen receptor binding	+	0.5538	55.38%
Thyroid receptor binding	-	0.9307	93.07%
Glucocorticoid receptor binding	-	0.8726	87.26%
Aromatase binding	-	0.5947	59.47%
PPAR gamma	-	0.9312	93.12%
Honey bee toxicity	-	0.9462	94.62%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9148	91.48%

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	97.53%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.50%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.43%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.28%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.26%	96.95%

Plants that contains it

• Spathiphyllum cannifolium

Cross-Links

• PubChem: 7695
• LOTUS: LTS0063525
• wikiData: Q2823825