3-Acetyl-4-methoxybenzoic acid

Details

• Internal ID: af11cb76-6ada-4561-9ae7-0a6207cb8dc9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-acetyl-4-methoxybenzoic acid
• InChI: InChI=1S/C10H10O4/c1-6(11)8-5-7(10(12)13)3-4-9(8)14-2/h3-5H,1-2H3,(H,12,13)
• InChI Key: NPCYEBHVHXQCEM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:92803
• 3-Acetyl-4-methoxybenzoate
• 103203-97-0
• SCHEMBL6636593
• CHEBI:202885
• NPCYEBHVHXQCEM-UHFFFAOYSA-N
• MFCD14536251
• DA-24362

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9802	98.02%
Caco-2	+	0.6894	68.94%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.9218	92.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9697	96.97%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9469	94.69%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.9239	92.39%
CYP3A4 substrate	-	0.7319	73.19%
CYP2C9 substrate	+	0.6002	60.02%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.9590	95.90%
CYP2C9 inhibition	-	0.9648	96.48%
CYP2C19 inhibition	-	0.9482	94.82%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.8553	85.53%
CYP2C8 inhibition	+	0.5782	57.82%
CYP inhibitory promiscuity	-	0.9498	94.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6145	61.45%
Carcinogenicity (trinary)	Non-required	0.7575	75.75%
Eye corrosion	-	0.6004	60.04%
Eye irritation	+	0.9874	98.74%
Skin irritation	+	0.5399	53.99%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8175	81.75%
Micronuclear	+	0.5907	59.07%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.9258	92.58%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5782	57.82%
Acute Oral Toxicity (c)	II	0.8038	80.38%
Estrogen receptor binding	-	0.7211	72.11%
Androgen receptor binding	-	0.7726	77.26%
Thyroid receptor binding	-	0.8318	83.18%
Glucocorticoid receptor binding	-	0.8624	86.24%
Aromatase binding	-	0.6864	68.64%
PPAR gamma	-	0.7990	79.90%
Honey bee toxicity	-	0.9560	95.60%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8552	85.52%
Fish aquatic toxicity	+	0.9506	95.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1255126	O15151	Protein Mdm4	94.37%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.65%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.11%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.14%	99.17%
CHEMBL2535	P11166	Glucose transporter	87.32%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.39%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.07%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.97%	94.42%
CHEMBL3194	P02766	Transthyretin	83.75%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.32%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.57%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 18184450
• LOTUS: LTS0105486
• wikiData: Q77374123