Hex-2-enoic acid ethyl ester

Details

• Internal ID: 63e7dcfa-cc5b-4b0e-8d26-9928ab37bd6a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl hex-2-enoate
• SMILES (Canonical): CCCC=CC(=O)OCC
• SMILES (Isomeric): CCCC=CC(=O)OCC
• InChI: InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3
• InChI Key: SJRXWMQZUAOMRJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-hexenoic acid ethyl ester
• DTXSID80862688
• SJRXWMQZUAOMRJ-UHFFFAOYSA-N
• FT-0626242
• D90567
• Q27159687

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.9597	95.97%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4928	49.28%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.9881	98.81%
P-glycoprotein substrate	-	0.9909	99.09%
CYP3A4 substrate	-	0.5946	59.46%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.9256	92.56%
CYP2C19 inhibition	-	0.9013	90.13%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.5642	56.42%
CYP2C8 inhibition	-	0.9364	93.64%
CYP inhibitory promiscuity	-	0.7600	76.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.4995	49.95%
Eye corrosion	+	0.9736	97.36%
Eye irritation	+	0.9907	99.07%
Skin irritation	+	0.8768	87.68%
Skin corrosion	-	0.8352	83.52%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6403	64.03%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	+	0.9356	93.56%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6383	63.83%
Acute Oral Toxicity (c)	III	0.8096	80.96%
Estrogen receptor binding	-	0.8719	87.19%
Androgen receptor binding	-	0.8759	87.59%
Thyroid receptor binding	-	0.8839	88.39%
Glucocorticoid receptor binding	-	0.8585	85.85%
Aromatase binding	-	0.9155	91.55%
PPAR gamma	-	0.8835	88.35%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.8475	84.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.93%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.45%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.39%	94.73%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.71%	86.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.73%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.64%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.11%	89.34%

Plants that contains it

• Annona muricata

Cross-Links

• PubChem: 519129
• LOTUS: LTS0222078
• wikiData: Q27159687