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2-Pentanone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

11876768

Gaillard I, Rouquier S, Pin JP, Mollard P, Richard S, Barnabé C, Demaille J, Giorgi D. A single olfactory receptor specifically binds a set of odorant molecules. Eur J Neurosci. 2002 Feb;15(3):409-18. doi: 10.1046/j.0953-816x.2001.01871.x. 

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: 2-Pentanone
IUPAC Name: pentan-2-one
Molecular Formula: C5H10O
SMILES: CCCC(=O)C
Inchi: 1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Inchi Key: XNLICIUVMPYHGG-UHFFFAOYSA-N
Cas No: 107-87-9

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7895
Zinc: ZINC901192
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.35
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -78
Boiling Point (°C@760.00mm Hg) 100.00 to 110.00
Vapor Pressure (mmHg@25.00 °C) 38.577
Vapor Density (Air =1) 3
Fraction Csp3 0.80
LogP 1.375
iLOGP 1.61
XLOGP3 0.91
WLOGP 1.38
MLOGP 1.01
ESOL Log S -0.82
ESOL Solubility (mg/ml) 13.2
ESOL Solubility (mol/l) 0.153
ESOL Class: esol_class Very soluble
Ali Log S -0.85
Ali Solubility (mg/ml) 12.1
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw -1.31
Silicos-IT Solubility (mg/ml) 4.25
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.157
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.94
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