Methyl-4-hydroxyphenyl acetate

Details

• Internal ID: f830fd24-354e-40cb-ba83-b5105d6c41d9
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-hydroxy-2-methylphenyl) acetate
• SMILES (Canonical): CC1=C(C=CC(=C1)O)OC(=O)C
• SMILES (Isomeric): CC1=C(C=CC(=C1)O)OC(=O)C
• InChI: InChI=1S/C9H10O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h3-5,11H,1-2H3
• InChI Key: RPBYFWCDWKXDJU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 648439-27-4
• Acetic acid 4,6-cresyl ester
• SCHEMBL1922225
• RPBYFWCDWKXDJU-UHFFFAOYSA-N
• METHYL-4-HYDROXYPHENYL ACETATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8289	82.89%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.9561	95.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9659	96.59%
OATP1B3 inhibitior	+	0.9823	98.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8408	84.08%
P-glycoprotein inhibitior	-	0.9798	97.98%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.6117	61.17%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.9483	94.83%
CYP2C19 inhibition	-	0.9112	91.12%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.8342	83.42%
CYP2C8 inhibition	-	0.7357	73.57%
CYP inhibitory promiscuity	-	0.8936	89.36%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6773	67.73%
Eye corrosion	+	0.8239	82.39%
Eye irritation	+	0.9661	96.61%
Skin irritation	+	0.8519	85.19%
Skin corrosion	-	0.9031	90.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6150	61.50%
Micronuclear	-	0.6134	61.34%
Hepatotoxicity	+	0.6731	67.31%
skin sensitisation	-	0.6699	66.99%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6372	63.72%
Acute Oral Toxicity (c)	III	0.8942	89.42%
Estrogen receptor binding	-	0.7640	76.40%
Androgen receptor binding	-	0.6880	68.80%
Thyroid receptor binding	-	0.7912	79.12%
Glucocorticoid receptor binding	-	0.9066	90.66%
Aromatase binding	-	0.7021	70.21%
PPAR gamma	-	0.6856	68.56%
Honey bee toxicity	-	0.8372	83.72%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.86%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.42%	97.21%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.80%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.48%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.11%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.09%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.02%	96.95%

Plants that contains it

• Abutilon theophrasti

Cross-Links

• PubChem: 19848408
• NPASS: NPC101790