Pentyl valerate

Details

• Internal ID: 163233e9-2d81-40fb-a505-303b981aa7e4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: pentyl pentanoate
• SMILES (Canonical): CCCCCOC(=O)CCCC
• SMILES (Isomeric): CCCCCOC(=O)CCCC
• InChI: InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3
• InChI Key: FGPPDYNPZTUNIU-UHFFFAOYSA-N
• Popularity: 74 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Amyl valerate
• 2173-56-0
• Pentyl pentanoate
• n-Pentyl valerate
• Pentanoic acid, pentyl ester
• Amyl valerianate
• Valeric acid, pentyl ester
• 1-Pentyl n-valerate
• Pentanoic Acid Pentyl Ester
• Valeric Acid Pentyl Ester
• NSC 76414
• DTXSID8042218
• EINECS 218-528-7
• NSC-76414
• 694D4BU139
• BRN 1754427
• AI3-01269
• Amyl Pentanoate
• Amylvalerianat
• pentyl pentenoate
• N-Amyl N-valerate
• MFCD00042904
• Pentanoicacid,pentyl ester
• SCHEMBL329057
• Pentyl ester of pentanoic acid
• CHEMBL3187606
• DTXCID6022218
• UNII-694D4BU139
• FGPPDYNPZTUNIU-UHFFFAOYSA-N
• CAA17356
• NSC76414
• Tox21_302212
• Pentyl valerate, >=97.0% (GC)
• AKOS015903246
• NCGC00255847-01
• CAS-2173-56-0
• LS-101858
• FT-0686711
• P1929
• 4-02-00-00872 (Beilstein Handbook Reference)
• J-014260
• Q3374901

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9290	92.90%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8330	83.30%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8320	83.20%
P-glycoprotein inhibitior	-	0.9707	97.07%
P-glycoprotein substrate	-	0.9618	96.18%
CYP3A4 substrate	-	0.6064	60.64%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8816	88.16%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9552	95.52%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7962	79.62%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5858	58.58%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9548	95.48%
Androgen receptor binding	-	0.8786	87.86%
Thyroid receptor binding	-	0.8895	88.95%
Glucocorticoid receptor binding	-	0.9247	92.47%
Aromatase binding	-	0.9046	90.46%
PPAR gamma	-	0.8044	80.44%
Honey bee toxicity	-	0.9878	98.78%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5994	59.94%
Fish aquatic toxicity	+	0.9484	94.84%

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	95.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.26%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.34%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.92%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.12%	92.08%
CHEMBL2581	P07339	Cathepsin D	89.03%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.83%	85.94%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.19%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.20%	87.45%
CHEMBL230	P35354	Cyclooxygenase-2	83.46%	89.63%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.37%	80.78%
CHEMBL299	P17252	Protein kinase C alpha	82.28%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.14%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.96%	94.33%

Plants that contains it

• Capsicum annuum
• Chrysanthemum morifolium
• Nepeta nepetella
• Valeriana officinalis

Cross-Links

• PubChem: 62433
• NPASS: NPC286695
• LOTUS: LTS0082652
• wikiData: Q3374901