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Dodecanal

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

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.

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: Dodecanal
IUPAC Name: dodecanal
Molecular Formula: C12H24O
SMILES: CCCCCCCCCCCC=O
Inchi: 1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Inchi Key: HFJRKMMYBMWEAD-UHFFFAOYSA-N
Cas No: 112-54-9

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 8194
Zinc: ZINC1529404
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.32
Mass (g/mol) 184.183
Molar Refractivity 60.00
Net Charge
HBD
HBA 1
Rt Bonds 10
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 3.00 to 8.00
Boiling Point (°C@760.00mm Hg) 185.00 @ 100.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.034
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 4.106
iLOGP 3.22
XLOGP3 4.89
WLOGP 4.11
MLOGP 3.27
ESOL Log S -3.40
ESOL Solubility (mg/ml) 0.073
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.98
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.26
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.087
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.195
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