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Decanal

Odors

Receptor Interaction

Image
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.

General Information

Common Name: Decanal
IUPAC Name: decanal
Molecular Formula: C10H20O
SMILES: CCCCCCCCCC=O
Inchi: 1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Inchi Key: KSMVZQYAVGTKIV-UHFFFAOYSA-N
Cas No: 112-31-2

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 8175
Zinc: ZINC1693270
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.27
Mass (g/mol) 156.151
Molar Refractivity 50.38
Net Charge
HBD
HBA 1
Rt Bonds 8
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 to 18.00
Boiling Point (°C@760.00mm Hg) 207.00 to 209.00  
Vapor Pressure (mmHg@25.00 °C) 0.207
Vapor Density (Air =1) >1
Fraction Csp3 0.90
LogP 3.326
iLOGP 2.72
XLOGP3 3.80
WLOGP 3.33
MLOGP 2.70
ESOL Log S -2.67
ESOL Solubility (mg/ml) 0.33
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.85
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.44
Silicos-IT Solubility (mg/ml) 0.06
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.095
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.327
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