Pent-1-enyl hexanoate

Details

• Internal ID: 2d265ebe-fb46-4155-84f9-678601261597
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: pent-1-enyl hexanoate
• SMILES (Canonical): CCCCCC(=O)OC=CCCC
• SMILES (Isomeric): CCCCCC(=O)OC=CCCC
• InChI: InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h8,10H,3-7,9H2,1-2H3
• InChI Key: UOPCTSWVGSBTNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9724	97.24%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.6262	62.62%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.7881	78.81%
OATP1B3 inhibitior	+	0.8704	87.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7951	79.51%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9255	92.55%
CYP3A4 substrate	-	0.6212	62.12%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.9555	95.55%
CYP2C9 inhibition	-	0.9335	93.35%
CYP2C19 inhibition	-	0.9170	91.70%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	+	0.6262	62.62%
CYP2C8 inhibition	-	0.8404	84.04%
CYP inhibitory promiscuity	-	0.7821	78.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6240	62.40%
Eye corrosion	+	0.9779	97.79%
Eye irritation	+	0.9079	90.79%
Skin irritation	+	0.7930	79.30%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6211	62.11%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9240	92.40%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5771	57.71%
Acute Oral Toxicity (c)	III	0.8420	84.20%
Estrogen receptor binding	-	0.8365	83.65%
Androgen receptor binding	-	0.8405	84.05%
Thyroid receptor binding	-	0.7767	77.67%
Glucocorticoid receptor binding	-	0.8023	80.23%
Aromatase binding	-	0.8526	85.26%
PPAR gamma	-	0.6228	62.28%
Honey bee toxicity	-	0.9830	98.30%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6994	69.94%
Fish aquatic toxicity	+	0.9593	95.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.16%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	87.28%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.23%	85.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.96%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	81.85%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.41%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.66%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.38%	94.73%

Plants that contains it

• Heracleum dissectum

Cross-Links

• PubChem: 54364167
• LOTUS: LTS0158356
• wikiData: Q105276503