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Lauric acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 01 mg/cu m
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: Lauric acid
IUPAC Name: dodecanoic acid
Molecular Formula: C12H24O2
SMILES: CCCCCCCCCCCC(=O)O
Inchi: 1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
Inchi Key: POULHZVOKOAJMA-UHFFFAOYSA-N
Cas No: 143-07-7

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 3893
Zinc: ZINC1529498
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.32
Mass (g/mol) 200.178
Molar Refractivity 61.57
Net Charge -1
HBD 1
HBA 2
Rt Bonds 10
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 45.00 to 48.00
Boiling Point (°C@760.00mm Hg) 252.00 to 287.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 6.91
Fraction Csp3 0.92
LogP 3.992
iLOGP 2.70
XLOGP3 4.20
WLOGP 3.99
MLOGP 3.15
ESOL Log S -3.07
ESOL Solubility (mg/ml) 0.171
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.69
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.69
Silicos-IT Solubility (mg/ml) 0.04
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) -4.54
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.814
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.459
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