3'-Methoxyacetophenone

Details

• Internal ID: d22d1f2b-86e5-4173-80c0-5895b3a51378
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3-methoxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=CC(=CC=C1)OC
• SMILES (Isomeric): CC(=O)C1=CC(=CC=C1)OC
• InChI: InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
• InChI Key: BAYUSCHCCGXLAY-UHFFFAOYSA-N
• Popularity: 136 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₂
• Molecular Weight: 150.17 g/mol
• Exact Mass: 150.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 586-37-8
• 3-Methoxyacetophenone
• 3-Acetylanisole
• 1-(3-METHOXYPHENYL)ETHANONE
• m-Methoxyacetophenone
• Ethanone, 1-(3-methoxyphenyl)-
• 1-(3-Methoxyphenyl)ethan-1-one
• NSC 65593
• Acetophenone, m-methoxy-
• Acetophenone, 3'-methoxy-
• 1-(3-methoxy-phenyl)-ethanone
• MFCD00008736
• meta-Methoxyacetophenone
• UNII-1K3UR56Z4N
• 1K3UR56Z4N
• EINECS 209-573-3
• NSC-65593
• m-Acetylanisole; m-Methoxyacetophenone
• AI3-26011
• m-Acetanisole
• 3-METHOXYACETOPHENONE (D3)
• 1-Acetyl-3-methoxybenzene
• m-Acetylanisole
• 3-acetanisole
• 3-Acetoanisole
• m-Metoxyacetophenone
• m-Methoxy acetophenone
• 3-methoxy acetophenone
• 3/'-Methoxyacetophenone
• 3\'-Methoxyacetophenone
• 3-Methoxy-1-acetylbenzene
• NCIOpen2_000067
• SCHEMBL52445
• Methyl 3-methoxyphenyl ketone
• 1-(3-methoxyphenyl)-ethanone
• 3'-Methoxyacetophenone, 97%
• 1-(3-Methoxyphenyl)ethanone #
• SCHEMBL12015247
• 1-[3-(methyloxy)phenyl]ethanone
• DTXSID10207321
• AMY21870
• NSC65593
• STK802448
• AKOS000119490
• CS-W020599
• PS-5287
• AC-10020
• SY003673
• FT-0615980
• M0104
• EN300-16173
• L10020
• 3 inverted exclamation mark -Methoxyacetophenone
• 3'-Methoxyacetophenone, purum, >=95.0% (GC)
• A831958
• 1-(3-methoxyphenyl)ethanone;3'-Methoxyacetophenone
• W-105375
• Q27252520
• Z54179675
• F0001-1530
• RIVASTIGMINE HYDROGEN TARTRATE IMPURITY H [EP IMPURITY]
• InChI=1/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8517	85.17%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8915	89.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9719	97.19%
OATP1B3 inhibitior	+	0.9794	97.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8566	85.66%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.9444	94.44%
CYP3A4 substrate	-	0.6388	63.88%
CYP2C9 substrate	-	0.8142	81.42%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.9314	93.14%
CYP2C9 inhibition	-	0.9740	97.40%
CYP2C19 inhibition	-	0.7787	77.87%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	+	0.7891	78.91%
CYP2C8 inhibition	-	0.8486	84.86%
CYP inhibitory promiscuity	-	0.8173	81.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5964	59.64%
Carcinogenicity (trinary)	Non-required	0.5908	59.08%
Eye corrosion	+	0.9682	96.82%
Eye irritation	+	0.9972	99.72%
Skin irritation	+	0.8413	84.13%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5574	55.74%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5065	50.65%
skin sensitisation	+	0.6264	62.64%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5085	50.85%
Acute Oral Toxicity (c)	III	0.9398	93.98%
Estrogen receptor binding	-	0.9221	92.21%
Androgen receptor binding	-	0.8682	86.82%
Thyroid receptor binding	-	0.8418	84.18%
Glucocorticoid receptor binding	-	0.9390	93.90%
Aromatase binding	-	0.8840	88.40%
PPAR gamma	-	0.9385	93.85%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.6472	64.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2535	P11166	Glucose transporter	94.04%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.59%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.36%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.44%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.77%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.33%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.11%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.02%	96.00%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea simplex
• Pterocarpus indicus
• Sesamum indicum
• Syzygium aromaticum

Cross-Links

• PubChem: 11460
• NPASS: NPC45249
• LOTUS: LTS0266440
• wikiData: Q27252520