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2-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.

General Information

Common Name: 2-Nonanol
IUPAC Name: nonan-2-ol
Molecular Formula: C9H20O
SMILES: CCCCCCCC(C)O
Inchi: 1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
Inchi Key: NGDNVOAEIVQRFH-UHFFFAOYSA-N
Cas No: 628-99-9

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: 12367
Zinc: ZINC2031610
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 6
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -35.5
Boiling Point (°C@760.00mm Hg) 193.00 to 194.00
Vapor Pressure (mmHg@25.00 °C) 0.108
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.728
iLOGP 2.76
XLOGP3 3.44
WLOGP 2.73
MLOGP 2.54
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.45
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.55
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.53
Silicos-IT Solubility (mg/ml) 0.42
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) -4.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.945
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.805
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