3-Ethoxybutan-2-one

Details

• Internal ID: cd2b1f74-e467-416e-b185-75b9988edfcf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 3-ethoxybutan-2-one
• SMILES (Canonical): CCOC(C)C(=O)C
• SMILES (Isomeric): CCOC(C)C(=O)C
• InChI: InChI=1S/C6H12O2/c1-4-8-6(3)5(2)7/h6H,4H2,1-3H3
• InChI Key: UKIKCLGEESVZAE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 3-Ethoxy-2-butanone
• 1679-38-5
• 2-Butanone, 3-ethoxy- (7CI,8CI,9CI)
• Azetylather
• SCHEMBL859766
• CHEBI:87526
• DTXSID10544925
• UKIKCLGEESVZAE-UHFFFAOYSA-N
• AKOS009990910
• EN300-1261598
• Q27159699

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	-	0.5699	56.99%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7205	72.05%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9574	95.74%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9126	91.26%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9803	98.03%
CYP3A4 substrate	-	0.6944	69.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8047	80.47%
CYP3A4 inhibition	-	0.9697	96.97%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.9107	91.07%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6324	63.24%
CYP2C8 inhibition	-	0.9934	99.34%
CYP inhibitory promiscuity	-	0.7480	74.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	+	0.8718	87.18%
Eye irritation	+	0.8419	84.19%
Skin irritation	+	0.7145	71.45%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.7261	72.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.7813	78.13%
Micronuclear	-	0.9126	91.26%
Hepatotoxicity	+	0.6151	61.51%
skin sensitisation	+	0.7645	76.45%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6998	69.98%
Acute Oral Toxicity (c)	III	0.6099	60.99%
Estrogen receptor binding	-	0.8652	86.52%
Androgen receptor binding	-	0.8478	84.78%
Thyroid receptor binding	-	0.8955	89.55%
Glucocorticoid receptor binding	-	0.9622	96.22%
Aromatase binding	-	0.8554	85.54%
PPAR gamma	-	0.8774	87.74%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8955	89.55%
Fish aquatic toxicity	-	0.6036	60.36%

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	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.39%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.58%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.39%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.99%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.07%	99.17%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 13609260
• LOTUS: LTS0196998
• wikiData: Q27159699