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Nonanal

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.

18682606

Yoshikawa K, Touhara K. Myr-Ric-8A enhances G(alpha15)-mediated Ca2+ response of vertebrate olfactory receptors. Chem Senses. 2009 Jan;34(1):15-23. doi: 10.1093/chemse/bjn047. 

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.

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Nonanal
IUPAC Name: nonanal
Molecular Formula: C14H28O
SMILES: CCCCCCCCC=O
Inchi: 1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Inchi Key: GYHFUZHODSMOHU-UHFFFAOYSA-N
Cas No: 124-19-6

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 31289
Zinc: ZINC1686990
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 212.37
Mass (g/mol) 142.136
Molar Refractivity 69.61
Net Charge
HBD
HBA 1
Rt Bonds 12
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 62.78
Boiling Point (°C@760.00mm Hg) 191.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.532
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 2.936
iLOGP 3.63
XLOGP3 5.97
WLOGP 4.89
MLOGP 3.80
ESOL Log S -4.13
ESOL Solubility (mg/ml) 0.016
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.10
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.08
Silicos-IT Solubility (mg/ml) 0
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) -3.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.09
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.371
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