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Pentyl acetate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

19923288

Oka Y, Takai Y, Touhara K. Nasal airflow rate affects the sensitivity and pattern of glomerular odorant responses in the mouse olfactory bulb. J Neurosci. 2009 Sep 30;29(39):12070-8. doi: 10.1523/JNEUROSCI.1415-09.2009.

20378596

Olsson P, Laska M. Human male superiority in olfactory sensitivity to the sperm attractant odorant bourgeonal. Chem Senses. 2010 Jun;35(5):427-32. doi: 10.1093/chemse/bjq030.

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Pentyl acetate
IUPAC Name: pentyl acetate
Molecular Formula: C7H14O2
SMILES: CCCCCOC(=O)C
Inchi: 1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
Inchi Key: PGMYKACGEOXYJE-UHFFFAOYSA-N
Cas No: 628-63-7

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 12348
Zinc: ZINC1586314
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.18
Mass (g/mol) 130.099
Molar Refractivity 37.05
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -100
Boiling Point (°C@760.00mm Hg) 149.00 to 150.00
Vapor Pressure (mmHg@25.00 °C) 3.5
Vapor Density (Air =1) 4.5
Fraction Csp3 0.86
LogP 1.74
iLOGP 2.47
XLOGP3 2.30
WLOGP 1.74
MLOGP 1.63
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.23
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.49
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.93
Silicos-IT Solubility (mg/ml) 1.55
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.566
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.603
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0