Allyl valerate

Details

• Internal ID: b32c447e-4f80-4924-a7f8-ab7eeafaff25
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: prop-2-enyl pentanoate
• SMILES (Canonical): CCCCC(=O)OCC=C
• SMILES (Isomeric): CCCCC(=O)OCC=C
• InChI: InChI=1S/C8H14O2/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
• InChI Key: PWYXVVREDGESBB-UHFFFAOYSA-N
• Popularity: 6 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: 2.10
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Allyl pentanoate
• 6321-45-5
• prop-2-enyl pentanoate
• allyl n-valerate
• Pentanoic acid, 2-propenyl ester
• prop-2-en-1-yl pentanoate
• YZV641464H
• NSC-32631
• ALLYLN-VALERATE
• Valeric acid allyl ester
• allylvalerat
• UNII-YZV641464H
• Allyl pentanoate #
• EINECS 228-675-9
• ALLYL VALERATE [FHFI]
• SCHEMBL437266
• FEMA NO. 4074
• DTXSID70212577
• CHEBI:180290
• NSC32631
• LMFA07010781
• NSC 32631
• PENTANOIC ACID 2-PROPENYL ESTER
• FT-0767086
• Q27294812

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9074	90.74%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.6239	62.39%
OATP2B1 inhibitior	-	0.8404	84.04%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9141	91.41%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9686	96.86%
CYP3A4 substrate	-	0.6008	60.08%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8906	89.06%
CYP2C19 inhibition	-	0.8254	82.54%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	+	0.6443	64.43%
CYP2C8 inhibition	-	0.8345	83.45%
CYP inhibitory promiscuity	-	0.7916	79.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5860	58.60%
Eye corrosion	+	0.9829	98.29%
Eye irritation	+	0.9743	97.43%
Skin irritation	+	0.8138	81.38%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7388	73.88%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.8946	89.46%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.8180	81.80%
Estrogen receptor binding	-	0.9635	96.35%
Androgen receptor binding	-	0.9360	93.60%
Thyroid receptor binding	-	0.8571	85.71%
Glucocorticoid receptor binding	-	0.9554	95.54%
Aromatase binding	-	0.9190	91.90%
PPAR gamma	-	0.9125	91.25%
Honey bee toxicity	-	0.9630	96.30%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.37%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.46%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.59%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.77%	91.19%
CHEMBL2039	P27338	Monoamine oxidase B	80.77%	92.51%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.52%	85.94%

Plants that contains it

• Heracleum dissectum

Cross-Links

• PubChem: 80606
• LOTUS: LTS0021342
• wikiData: Q27294812