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Undecanoic acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

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.

General Information

Common Name: Undecanoic acid
IUPAC Name: undecanoic acid
Molecular Formula: C11H22O2
SMILES: CCCCCCCCCCC(=O)O
Inchi: 1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
Inchi Key: ZDPHROOEEOARMN-UHFFFAOYSA-N
Cas No: 112-37-8

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: 8180
Zinc: ZINC1586297
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.29
Mass (g/mol) 186.162
Molar Refractivity 56.76
Net Charge -1
HBD 1
HBA 2
Rt Bonds 9
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 28.00 to 31.00
Boiling Point (°C@760.00mm Hg) 228.00 @ 160.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.91
LogP 3.602
iLOGP 2.74
XLOGP3 4.42
WLOGP 3.60
MLOGP 2.87
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.122
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.92
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.29
Silicos-IT Solubility (mg/ml) 0.1
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) -4.30
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.798
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.452
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