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Decanoic acid

Odors

Receptor Interaction

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2D Structure
3D Conformer
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Odor Profile

Strength: medium
Threshold: Detection: 2.2 to 102 ppm
Evidences:

15550249

Saito H, Kubota M, Roberts RW, Chi Q, Matsunami H. RTP family members induce functional expression of mammalian odorant receptors. Cell. 2004 Nov 24;119(5):679-91. doi: 10.1016/j.cell.2004.11.021.

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.

16606354

Abaffy T, Matsunami H, Luetje CW. Functional analysis of a mammalian odorant receptor subfamily. J Neurochem. 2006 Jun;97(5):1506-18. doi: 10.1111/j.1471-4159.2006.03859.x.

19166503

Repicky SE, Luetje CW. Molecular receptive range variation among mouse odorant receptors for aliphatic carboxylic acids. J Neurochem. 2009 Apr;109(1):193-202. doi: 10.1111/j.1471-4159.2009.05925.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: Decanoic acid
IUPAC Name: decanoic acid
Molecular Formula: C10H20O2
SMILES: CCCCCCCCCC(=O)O
Inchi: 1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
Inchi Key: GHVNFZFCNZKVNT-UHFFFAOYSA-N
Cas No: 334-48-5

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 2969
Zinc: ZINC1529229
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 172.146
Molar Refractivity 51.96
Net Charge -1
HBD 1
HBA 2
Rt Bonds 8
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 27.00 to 32.00
Boiling Point (°C@760.00mm Hg) 268.00 to 270.00
Vapor Pressure (mmHg@25.00 °C) 15
Vapor Density (Air =1) 5.9
Fraction Csp3 0.90
LogP 3.212
iLOGP 2.50
XLOGP3 4.09
WLOGP 3.21
MLOGP 2.58
ESOL Log S -2.96
ESOL Solubility (mg/ml) 0.19
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.58
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.87
Silicos-IT Solubility (mg/ml) 0.23
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) -4.45
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.778
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.414
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0