(4-Ethylphenyl)methyl acetate

Details

• Internal ID: 22e51163-9d11-455c-a423-272b8dbbab22
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: (4-ethylphenyl)methyl acetate
• InChI: InChI=1S/C11H14O2/c1-3-10-4-6-11(7-5-10)8-13-9(2)12/h4-7H,3,8H2,1-2H3
• InChI Key: IMQVSQQYENMRCT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8548	85.48%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7743	77.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5639	56.39%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9795	97.95%
CYP3A4 substrate	-	0.6610	66.10%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.9639	96.39%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	+	0.7686	76.86%
CYP2C8 inhibition	-	0.8433	84.33%
CYP inhibitory promiscuity	-	0.7270	72.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5439	54.39%
Carcinogenicity (trinary)	Non-required	0.7278	72.78%
Eye corrosion	+	0.6246	62.46%
Eye irritation	+	0.9728	97.28%
Skin irritation	+	0.8521	85.21%
Skin corrosion	-	0.9717	97.17%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5357	53.57%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	+	0.7831	78.31%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.7067	70.67%
Estrogen receptor binding	-	0.7616	76.16%
Androgen receptor binding	-	0.5675	56.75%
Thyroid receptor binding	-	0.8822	88.22%
Glucocorticoid receptor binding	-	0.8782	87.82%
Aromatase binding	-	0.5466	54.66%
PPAR gamma	-	0.8968	89.68%
Honey bee toxicity	-	0.9268	92.68%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5705	57.05%
Fish aquatic toxicity	+	0.9643	96.43%

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	96.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.43%	94.00%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 12732713
• LOTUS: LTS0269509
• wikiData: Q105115876