4'-Methylacetophenone

Details

• Internal ID: 4b8ac532-8884-446b-898b-695b275fe210
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(4-methylphenyl)ethanone
• SMILES (Canonical): CC1=CC=C(C=C1)C(=O)C
• SMILES (Isomeric): CC1=CC=C(C=C1)C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
• InChI Key: GNKZMNRKLCTJAY-UHFFFAOYSA-N
• Popularity: 580 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O
• Molecular Weight: 134.17 g/mol
• Exact Mass: 134.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 122-00-9
• 1-(p-Tolyl)ethanone
• p-Methylacetophenone
• 1-(4-Methylphenyl)ethanone
• 1-p-Tolylethanone
• 4-METHYLACETOPHENONE
• Melilotal
• p-Methyl acetophenone
• Methyl p-tolyl ketone
• p-Acetyltoluene
• Ethanone, 1-(4-methylphenyl)-
• p-Acetotoluene
• 4-Acetyltoluene
• 1-Acetyl-4-methylbenzene
• Acetophenone, 4'-methyl-
• 1-Methyl-4-acetylbenzene
• 4-Methylphenyl methyl ketone
• 1-(4-Methylphenyl)ethan-1-one
• FEMA No. 2677
• Tolyl methyl ketone, p-
• 1-P-TOLYL-ETHANONE
• NSC 9401
• para-methyl acetophenone
• para-Methyl-acetophenone
• EINECS 204-514-8
• MFCD00008751
• UNII-AX66V0KX3Y
• AX66V0KX3Y
• AI3-00734
• (4-Methylphenyl) methyl ketone
• DTXSID9044374
• NSC-9401
• EC 204-514-8
• Esberiven
• Melilot
• Yellow melilot
• Sweet clover
• para-acetotoluene
• FEMA 2677
• 4-tolylmethylketone
• Yellow sweet clover
• 4-methylacteophenone
• p- methylacetophenone
• p-methyl-acetophenone
• nchem.328-comp4a
• 4-methyl acetophenone
• p-tolyl methyl ketone
• p- Methyl acetophenone
• 4'-methyl-acetophenone
• 1-(p-tolyl)-ethanone
• 4'- Methylacetophenone
• 4'-Methyl acetophenone
• 4\'-Methylacetophenone
• Para Methyl Acetophenone
• 4' - methylacetophenone
• (4-Methylphenyl)ethanone
• SCHEMBL55409
• METHYL-P-TOLYL KETONE
• 1-(4-methylphenyl)-ethanone
• 4'-Methylacetophenone, 95%
• WLN: 1VR D1
• Etanona, 1-(4-metilfenil)-
• METHYL-PARA-ACETOPHENONE
• 1-(4-Methylphenyl)ethanone #
• CHEMBL271871
• ACETOPHENONE, 4-METHYL-
• DTXCID7024374
• 1-(4-methylphenyl)-1-ethanone
• NSC9401
• CHEBI:178626
• 1-(4-Methylphenyl)ethanone, 9CI
• AMY40157
• 4-METHYL ACETOPHENONE [FCC]
• Tox21_302023
• P-METHYL ACETOPHENONE [INCI]
• STL146461
• 4'-METHYLACETOPHENONE [FHFI]
• AKOS000119027
• CS-W013369
• HY-W012653
• LS-2899
• NCGC00255943-01
• AC-26823
• AS-12910
• CAS-122-00-9
• PD158295
• 4'-Methylacetophenone, analytical standard
• 4'-Methylacetophenone, >=95%, FCC, FG
• FT-0619054
• M0135
• EN300-17994
• D70502
• 4'-Methylacetophenone, purum, >=96.0% (GC)
• Q2816673
• W-108442
• 4'-Methylacetophenone, Vetec(TM) reagent grade, 94%
• Z57127458
• F9995-0065
• InChI=1/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.9771	97.71%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9674	96.74%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8645	86.45%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9852	98.52%
CYP3A4 substrate	-	0.7796	77.96%
CYP2C9 substrate	-	0.8132	81.32%
CYP2D6 substrate	-	0.7818	78.18%
CYP3A4 inhibition	-	0.9459	94.59%
CYP2C9 inhibition	-	0.9665	96.65%
CYP2C19 inhibition	-	0.9196	91.96%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.5507	55.07%
CYP2C8 inhibition	-	0.9580	95.80%
CYP inhibitory promiscuity	-	0.8219	82.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5036	50.36%
Carcinogenicity (trinary)	Non-required	0.7024	70.24%
Eye corrosion	+	0.9868	98.68%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9183	91.83%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8082	80.82%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	+	0.9433	94.33%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6138	61.38%
Acute Oral Toxicity (c)	III	0.8431	84.31%
Estrogen receptor binding	-	0.9282	92.82%
Androgen receptor binding	-	0.8903	89.03%
Thyroid receptor binding	-	0.8806	88.06%
Glucocorticoid receptor binding	-	0.9072	90.72%
Aromatase binding	-	0.7819	78.19%
PPAR gamma	-	0.9442	94.42%
Honey bee toxicity	-	0.9873	98.73%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6451	64.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.52%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.69%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.31%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.17%	97.21%

Plants that contains it

• Alkanna cappadocica
• Artemisia rupestris subsp. rupestris
• Aspalathus linearis
• Atalantia racemosa
• Baccharis dracunculifolia
• Buddleja cordata
• Cichorium endivia
• Citrus × aurantium
• Citrus medica
• Crambe tatarica
• Croton eluteria
• Diospyros eriantha
• Fritillaria monantha
• Hansenia forbesii
• Hansenia weberbaueriana
• Hoffmannia strigillosa
• Humulus lupulus
• Mangifera indica
• Millettia erythrocalyx
• Monosis parishii
• Myrocarpus fastigiatus
• Myrsine lancifolia
• Ononis vaginalis
• Prunus dulcis
• Pteris semipinnata
• Salvia hispanica
• Scorzonera pseudodivaricata
• Stenocereus griseus
• Syncarpia hillii

Cross-Links

• PubChem: 8500
• NPASS: NPC145053
• LOTUS: LTS0029231
• wikiData: Q2816673