4'-Methoxypropiophenone

Details

• Internal ID: 19eadbbb-bcf0-42a4-b073-cd9e7ea835e5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(4-methoxyphenyl)propan-1-one
• SMILES (Canonical): CCC(=O)C1=CC=C(C=C1)OC
• SMILES (Isomeric): CCC(=O)C1=CC=C(C=C1)OC
• InChI: InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
• InChI Key: ZJVAWPKTWVFKHG-UHFFFAOYSA-N
• Popularity: 66 references 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: 2.40
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 121-97-1
• p-Methoxypropiophenone
• 4-Methoxypropiophenone
• 1-(4-methoxyphenyl)propan-1-one
• 1-Propanone, 1-(4-methoxyphenyl)-
• Propiophenone, 4'-methoxy-
• Ethyl 4-methoxyphenyl ketone
• 1-(4-Methoxyphenyl)-1-propanone
• 4-Propanoylanisole
• 1-(4-methoxy-phenyl)-propan-1-one
• MFCD00009310
• V4W5HX9O2D
• EINECS 204-512-7
• NSC 11834
• NSC-11834
• AI3-04094
• EC 204-512-7
• 4'-Methoxypropiophenone; Ethyl 4-methoxyphenyl ketone; Ethyl p-methoxyphenyl ketone; NSC 11834
• NSC11834
• p-methoxy-propiophenone
• para-methoxypropiophenone
• p - methoxypropiophenone
• 4'-methoxy propiophenone
• 4''-Methoxypropiophenone
• 4\'-Methoxypropiophenone
• UNII-V4W5HX9O2D
• ghl.PD_Mitscher_leg0.581
• SCHEMBL459470
• CHEMBL444556
• DTXSID0059536
• 1(4-methoxyphenyl)-1-oxopropane
• PROPIOPHENONE, P-METHOXY-
• CHEBI:167420
• 1-(4-methoxvphenyl)-1-propanone
• 4'-Methoxypropiophenone, >=99%
• BCP14923
• ETHYL P-METHOXYPHENYL KETONE
• 1-METHOXY-4-PROPANOYLBENZENE
• 1-PROPANOYL-4-METHOXYBENZENE
• STL411987
• AKOS000121514
• CS-W020638
• PS-6126
• BB 0267971
• FT-0618962
• FT-0671072
• FT-0671363
• M1719
• EN300-16143
• PROPAN-1-ONE, 1-(4-METHOXYPHENYL)-
• D91525
• AB-131/40236160
• W-108444
• Z53837063
• F0001-0351
• InChI=1/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9615	96.15%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8877	88.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9636	96.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9018	90.18%
P-glycoprotein inhibitior	-	0.9834	98.34%
P-glycoprotein substrate	-	0.9623	96.23%
CYP3A4 substrate	-	0.6902	69.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6815	68.15%
CYP3A4 inhibition	-	0.9376	93.76%
CYP2C9 inhibition	-	0.9336	93.36%
CYP2C19 inhibition	-	0.5690	56.90%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	+	0.8564	85.64%
CYP2C8 inhibition	-	0.6338	63.38%
CYP inhibitory promiscuity	-	0.6827	68.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5797	57.97%
Carcinogenicity (trinary)	Non-required	0.5757	57.57%
Eye corrosion	+	0.8317	83.17%
Eye irritation	+	0.9847	98.47%
Skin irritation	+	0.6232	62.32%
Skin corrosion	-	0.9547	95.47%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7091	70.91%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	-	0.7340	73.40%
skin sensitisation	+	0.7131	71.31%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6611	66.11%
Acute Oral Toxicity (c)	III	0.8468	84.68%
Estrogen receptor binding	-	0.8337	83.37%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7805	78.05%
Glucocorticoid receptor binding	-	0.8055	80.55%
Aromatase binding	-	0.5377	53.77%
PPAR gamma	-	0.7652	76.52%
Honey bee toxicity	-	0.9853	98.53%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4419	44.19%

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	94.22%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.84%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	92.42%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.90%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.31%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.95%	87.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.84%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.10%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.16%	81.11%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 67144
• NPASS: NPC23332
• LOTUS: LTS0097726
• wikiData: Q72518128