4-Ethoxy-2-butanone

Details

• Internal ID: cc9c7710-1c27-4343-bdb0-9a46d0a7702c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 4-ethoxybutan-2-one
• SMILES (Canonical): CCOCCC(=O)C
• SMILES (Isomeric): CCOCCC(=O)C
• InChI: InChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3
• InChI Key: YFBGSHHKHHCVDI-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: 0.10
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 60044-74-8
• DTXSID30336768
• RefChem:522595
• DTXCID20287856
• 679-938-3
• 4-ethoxybutan-2-one
• MFCD00059372
• SCHEMBL101044
• AKOS009159206
• E0298
• D90475
• Q63396160
• InChI=1/C6H12O2/c1-3-8-5-4-6(2)7/h3-5H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8925	89.25%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5881	58.81%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9158	91.58%
P-glycoprotein inhibitior	-	0.9846	98.46%
P-glycoprotein substrate	-	0.9850	98.50%
CYP3A4 substrate	-	0.6265	62.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7716	77.16%
CYP3A4 inhibition	-	0.9687	96.87%
CYP2C9 inhibition	-	0.9250	92.50%
CYP2C19 inhibition	-	0.8451	84.51%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	-	0.5407	54.07%
CYP2C8 inhibition	-	0.9800	98.00%
CYP inhibitory promiscuity	-	0.8696	86.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5731	57.31%
Eye corrosion	+	0.8926	89.26%
Eye irritation	+	0.9963	99.63%
Skin irritation	-	0.6128	61.28%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7812	78.12%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.4890	48.90%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7265	72.65%
Acute Oral Toxicity (c)	III	0.5962	59.62%
Estrogen receptor binding	-	0.9425	94.25%
Androgen receptor binding	-	0.9457	94.57%
Thyroid receptor binding	-	0.9283	92.83%
Glucocorticoid receptor binding	-	0.9339	93.39%
Aromatase binding	-	0.9150	91.50%
PPAR gamma	-	0.9123	91.23%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.5210	52.10%

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	94.35%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.90%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.44%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.70%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	82.97%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.29%	97.21%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 536145
• NPASS: NPC1742