m-Ethylphenyl acetate

Details

• Internal ID: ac1dd49e-2237-4620-8f67-d8cf4a8fde4a
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (3-ethylphenyl) acetate
• SMILES (Canonical): CCC1=CC(=CC=C1)OC(=O)C
• SMILES (Isomeric): CCC1=CC(=CC=C1)OC(=O)C
• InChI: InChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h4-7H,3H2,1-2H3
• InChI Key: KAGKFSYVRVNAND-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 3056-60-8
• 3-Ethylphenyl acetate
• Phenol, m-ethyl-, acetate (8CI)
• Phenol, m-ethyl-, acetate
• Phenol, 3-ethyl-, acetate
• Phenol, 3-ethyl-, 1-acetate
• NSC 6706
• AI3-17538
• (3-ethylphenyl) acetate
• 3-ethyl-phenyl acetate
• 3-Ethylphenol acetate
• (3-Ethylphenyl)acetate
• starbld0035913
• 3-Ethylphenyl acetate #
• CHEMBL499298
• SCHEMBL3339215
• DTXSID70184649
• NSC6706
• NSC-6706
• AKOS040753522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8611	86.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8702	87.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8044	80.44%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	-	0.6077	60.77%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.8929	89.29%
CYP2C19 inhibition	-	0.7779	77.79%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	+	0.7386	73.86%
CYP2C8 inhibition	-	0.7797	77.97%
CYP inhibitory promiscuity	-	0.6758	67.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5543	55.43%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	+	0.8419	84.19%
Eye irritation	+	0.9650	96.50%
Skin irritation	+	0.6528	65.28%
Skin corrosion	-	0.8965	89.65%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6945	69.45%
Micronuclear	-	0.8067	80.67%
Hepatotoxicity	+	0.5910	59.10%
skin sensitisation	+	0.8149	81.49%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.4517	45.17%
Acute Oral Toxicity (c)	III	0.9297	92.97%
Estrogen receptor binding	-	0.9128	91.28%
Androgen receptor binding	-	0.8026	80.26%
Thyroid receptor binding	-	0.8774	87.74%
Glucocorticoid receptor binding	-	0.7625	76.25%
Aromatase binding	-	0.6951	69.51%
PPAR gamma	-	0.8437	84.37%
Honey bee toxicity	-	0.8236	82.36%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9226	92.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.77%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.86%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.76%	91.11%
CHEMBL2535	P11166	Glucose transporter	83.76%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.26%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.69%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.89%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.35%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.11%	95.50%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 76462
• NPASS: NPC185540