2'-Methylacetophenone

Details

• Internal ID: 103b939d-1158-4a17-8c73-5a80b110bc8c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2-methylphenyl)ethanone
• SMILES (Canonical): CC1=CC=CC=C1C(=O)C
• SMILES (Isomeric): CC1=CC=CC=C1C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
• InChI Key: YXWWHNCQZBVZPV-UHFFFAOYSA-N
• Popularity: 140 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: 2.00
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 577-16-2
• 2-Methylacetophenone
• 1-(o-Tolyl)ethanone
• 2-Acetyltoluene
• o-Methylacetophenone
• 1-(2-Methylphenyl)ethanone
• o-Acetyltoluene
• 2'-Methylacetylphenone
• Ethanone, 1-(2-methylphenyl)-
• Methyl o-tolyl ketone
• 1-(2-methylphenyl)ethan-1-one
• Acetophenone, 2'-methyl-
• 1-o-tolylethanone
• methyl 2-methylphenyl ketone
• 1-(Methylphenyl)ethan-1-one
• 1-o-Tolyl-ethanone
• o-Methyl acetophenone
• ortho-methylacetophenone
• 2'-methyl-acetophenone
• 1-(2-Tolyl)ethanone
• MFCD00008734
• NSC 84233
• 26444-19-9
• Ethanone, 1-(methylphenyl)-
• UNII-23O5EV975S
• 23O5EV975S
• EINECS 209-408-5
• EINECS 247-691-7
• NSC-84233
• methyl tolyl ketone
• NSC84233
• 1-(o-tolyl)-ethanone
• 2\'-Methylacetophenone
• ortho-methyl acetophenone
• ortho-methylphenylethanone
• Acetophenone, ar-methyl-
• 1-(Methylphenyl)-Ethanone
• 1-(o-tolyl)ethan-1-one
• 2?-METHYLACETOPHENONE
• 1-(2-Methylphenyl)-Ethanone
• 2'-Methylacetophenone, 98%
• SCHEMBL112406
• 1-(2-Methyl-phenyl)-ethanone
• FEMA NO. 4316
• 2'-Methylacetophenone, >=98%
• CHEBI:145958
• DTXSID501015360
• Acetophenone, 2'-methyl- (8CI)
• 2-METHYLACETOPHENONE [FHFI]
• STR03226
• 2-METHYLPHENYL METHYL KETONE
• AC7820
• STL146529
• AKOS000120656
• CS-W013374
• HY-W012658
• Ethanone, 1-(2-methylphenyl)- (9CI)
• AC-15885
• SY002283
• A8219
• AM20040758
• FT-0613001
• M0172
• EN300-20993
• 2 inverted exclamation mark -Methylacetophenone
• W-105445
• 2'-Methylacetophenone, Vetec(TM) reagent grade, 98%
• Q27253770
• F0001-1503
• InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9573	95.73%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8332	83.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8886	88.86%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9825	98.25%
CYP3A4 substrate	-	0.7444	74.44%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8270	82.70%
CYP3A4 inhibition	-	0.9343	93.43%
CYP2C9 inhibition	-	0.9334	93.34%
CYP2C19 inhibition	-	0.7787	77.87%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	+	0.6066	60.66%
CYP2C8 inhibition	-	0.9159	91.59%
CYP inhibitory promiscuity	-	0.6684	66.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.6925	69.25%
Eye corrosion	+	0.9682	96.82%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8992	89.92%
Skin corrosion	-	0.9734	97.34%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7833	78.33%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.9680	96.80%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.8475	84.75%
Estrogen receptor binding	-	0.9845	98.45%
Androgen receptor binding	-	0.9439	94.39%
Thyroid receptor binding	-	0.8301	83.01%
Glucocorticoid receptor binding	-	0.9208	92.08%
Aromatase binding	-	0.8891	88.91%
PPAR gamma	-	0.9337	93.37%
Honey bee toxicity	-	0.9844	98.44%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8426	84.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.03%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.57%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.54%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.87%	93.65%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	81.15%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.53%	96.09%

Plants that contains it

• Averrhoa carambola
• Gossypium hirsutum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 11340
• NPASS: NPC124882
• LOTUS: LTS0137734
• wikiData: Q27253770