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1-Nonanol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
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.

View

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

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: 1-Nonanol
IUPAC Name: nonan-1-ol
Molecular Formula: C9H20O
SMILES: CCCCCCCCCO
Inchi: 1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Inchi Key: ZWRUINPWMLAQRD-UHFFFAOYSA-N
Cas No: 143-08-8

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 8914
Zinc: ZINC1686993
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.25
Mass (g/mol) 144.151
Molar Refractivity 46.54
Net Charge
HBD 1
HBA 1
Rt Bonds 7
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -8.00 to -6.00
Boiling Point (°C@760.00mm Hg) 213.00 to 215.00
Vapor Pressure (mmHg@25.00 °C) 0.041
Vapor Density (Air =1) 5
Fraction Csp3 1.00
LogP 2.729
iLOGP 2.72
XLOGP3 3.77
WLOGP 2.73
MLOGP 2.54
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.325
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.89
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.91
Silicos-IT Solubility (mg/ml) 0.18
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) -4.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.898
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.13
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