3',5'-Dimethoxyacetophenone

Details

• Internal ID: ded6d4f3-d3e5-48e4-b960-741527cba822
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3,5-dimethoxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=CC(=CC(=C1)OC)OC
• SMILES (Isomeric): CC(=O)C1=CC(=CC(=C1)OC)OC
• InChI: InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
• InChI Key: YJKHOUIVWKQRSL-UHFFFAOYSA-N
• Popularity: 38 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 39151-19-4
• 1-(3,5-Dimethoxyphenyl)ethanone
• 3,5-Dimethoxyacetophenone
• 1-(3,5-Dimethoxyphenyl)ethan-1-one
• Ethanone, 1-(3,5-dimethoxyphenyl)-
• EINECS 254-322-3
• MLS000084838
• MFCD00008739
• SMR000019184
• Acetophenone, 3',5'-dimethoxy- (6CI,7CI)
• 3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxyacetophenone
• NSC46884
• Opera_ID_1889
• 3.5-dimethoxyacetophenone
• SCHEMBL863160
• 3',5'-dimethoxy acetophenone
• 1-(35-Dimethoxyphenyl)ethanone
• 3'',5''-Dimethoxyacetophenone
• 3\',5\'-Dimethoxyacetophenone
• CHEMBL1549987
• YJKHOUIVWKQRSL-UHFFFAOYSA-
• DTXSID30959951
• Acetophenone, 3',5'-dimethoxy-
• HMS2358H16
• AMY14468
• 1-(3,5-dimethoxy-phenyl)-ethanone
• 1-(3,5-Dimethoxyphenyl)ethanone #
• 3',5'-Dimethoxyacetophenone, 97%
• NSC 46884
• NSC-46884
• AKOS001600274
• AB00953
• CS-W021211
• FS-1676
• HY-W040471
• AC-15468
• LS-67386
• PD197103
• SY013480
• ethyl?imidazo[1,2-a]pyridine-2-carboxylate
• EU-0034836
• FT-0614638
• EN300-117166
• W11377
• A824428
• SR-01000400505
• SR-01000400505-1
• W-106456
• 3',5'-Dimethoxyacetophenone 3,5-Dimethoxyacetophenone
• 3 inverted exclamation mark ,5 inverted exclamation mark -Dimethoxyacetophenone
• InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5927	59.27%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8935	89.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9651	96.51%
OATP1B3 inhibitior	+	0.9810	98.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8495	84.95%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.9839	98.39%
CYP3A4 substrate	-	0.7082	70.82%
CYP2C9 substrate	-	0.8142	81.42%
CYP2D6 substrate	-	0.7353	73.53%
CYP3A4 inhibition	-	0.8706	87.06%
CYP2C9 inhibition	-	0.9899	98.99%
CYP2C19 inhibition	-	0.8188	81.88%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	+	0.6755	67.55%
CYP2C8 inhibition	-	0.9595	95.95%
CYP inhibitory promiscuity	-	0.7548	75.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6320	63.20%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	+	0.8831	88.31%
Eye irritation	+	0.9919	99.19%
Skin irritation	+	0.6579	65.79%
Skin corrosion	-	0.9733	97.33%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6064	60.64%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8806	88.06%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5081	50.81%
Acute Oral Toxicity (c)	III	0.8781	87.81%
Estrogen receptor binding	-	0.8383	83.83%
Androgen receptor binding	-	0.7840	78.40%
Thyroid receptor binding	-	0.7275	72.75%
Glucocorticoid receptor binding	-	0.9046	90.46%
Aromatase binding	-	0.8068	80.68%
PPAR gamma	-	0.8831	88.31%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	+	0.7444	74.44%

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	92.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL4208	P20618	Proteasome component C5	87.07%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.63%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.24%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.37%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.78%	95.56%

Plants that contains it

• Imperata cylindrica
• Panax notoginseng

Cross-Links

• PubChem: 95997
• NPASS: NPC166591
• ChEMBL: CHEMBL1549987