Methoxyacetone

Details

• Internal ID: 2561915b-33b2-4dbf-91aa-1aa384dfac17
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 1-methoxypropan-2-one
• InChI: InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
• InChI Key: CUZLJOLBIRPEFB-UHFFFAOYSA-N
• Popularity: 60 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₂
• Molecular Weight: 88.11 g/mol
• Exact Mass: 88.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1-methoxypropan-2-one
• Methoxy-2-propanone
• 2-PROPANONE, 1-METHOXY-
• methoxyaceton
• BRN 1560175
• EINECS 227-549-0
• ZHQ6G2H7L3
• AI3-37789
• CH3COCH2OCH3
• .ALPHA.-METHOXYACETONE
• DTXSID0064048
• 4-01-00-03977 (Beilstein Handbook Reference)
• alpha-methoxyacetone
• RefChem:157059
• DTXCID3042471
• 227-549-0
• CUZLJOLBIRPEFB-UHFFFAOYSA-N
• InChI=1/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H
• 5878-19-3
• 1-Methoxy-2-propanone
• 1-Methoxyacetone
• Methoxymethyl methyl ketone
• MFCD00008768
• 1-Methoxy-propan-2-one
• methoxy acetone
• Methoxyacetone, 95%
• UNII-ZHQ6G2H7L3
• 1-(methyloxy)-2-propanone
• SCHEMBL50169
• SCHEMBL220766
• SCHEMBL5852625
• SCHEMBL6009529
• SCHEMBL10685070
• AKOS009158556
• DA-16703
• SY050422
• M0906
• NS00022433
• EN300-64176
• D91400
• 878M193
• F002450
• Q54347164
• F0001-1536

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.6679	66.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8071	80.71%
OATP2B1 inhibitior	-	0.8686	86.86%
OATP1B1 inhibitior	+	0.9723	97.23%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.9844	98.44%
CYP3A4 substrate	-	0.7116	71.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.9814	98.14%
CYP2C9 inhibition	-	0.9585	95.85%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.7276	72.76%
CYP2C8 inhibition	-	0.9904	99.04%
CYP inhibitory promiscuity	-	0.9352	93.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5217	52.17%
Carcinogenicity (trinary)	Non-required	0.6521	65.21%
Eye corrosion	+	0.9597	95.97%
Eye irritation	+	0.9933	99.33%
Skin irritation	+	0.4922	49.22%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8092	80.92%
Micronuclear	-	0.8767	87.67%
Hepatotoxicity	+	0.5435	54.35%
skin sensitisation	+	0.8031	80.31%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7366	73.66%
Acute Oral Toxicity (c)	IV	0.6278	62.78%
Estrogen receptor binding	-	0.9628	96.28%
Androgen receptor binding	-	0.9442	94.42%
Thyroid receptor binding	-	0.9335	93.35%
Glucocorticoid receptor binding	-	0.9521	95.21%
Aromatase binding	-	0.8727	87.27%
PPAR gamma	-	0.9496	94.96%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.8955	89.55%
Fish aquatic toxicity	-	0.9407	94.07%

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	95.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.78%	83.82%
CHEMBL2581	P07339	Cathepsin D	84.98%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.63%	99.17%

Plants that contains it

• Lycium barbarum
• Lycium chinense

Cross-Links

• PubChem: 22172
• NPASS: NPC95539