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Hexanal

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

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.

20608641

Kurland MD, Newcomer MB, Peterlin Z, Ryan K, Firestein S, Batista VS. Discrimination of saturated aldehydes by the rat I7 olfactory receptor. Biochemistry. 2010 Aug 3;49(30):6302-4. doi: 10.1021/bi100976w.

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: Hexanal
IUPAC Name: hexanal
Molecular Formula: C6H12O
SMILES: CCCCCC=O
Inchi: 1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Inchi Key: JARKCYVAAOWBJS-UHFFFAOYSA-N
Cas No: 66-25-1

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 6184
Zinc: ZINC1641021
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 100.089
Molar Refractivity 31.16
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -56
Boiling Point (°C@760.00mm Hg) 130.00 to 131.00
Vapor Pressure (mmHg@25.00 °C) 10.888
Vapor Density (Air =1) 1.01
Fraction Csp3 0.83
LogP 1.766
iLOGP 1.77
XLOGP3 1.78
WLOGP 1.77
MLOGP 1.39
ESOL Log S -1.32
ESOL Solubility (mg/ml) 4.81
ESOL Solubility (mol/l) 0.048
ESOL Class: esol_class Very soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 1.75
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.76
Silicos-IT Solubility (mg/ml) 1.76
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.048
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.46
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