OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3-Nonanone

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: 3-Nonanone
IUPAC Name: nonan-3-one
Molecular Formula: C9H18O
SMILES: CCCCCCC(=O)CC
Inchi: 1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
Inchi Key: IYTXKIXETAELAV-UHFFFAOYSA-N
Cas No: 925-78-0

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 61235
Zinc: ZINC1850920
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.24
Mass (g/mol) 142.136
Molar Refractivity 45.58
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -80
Boiling Point (°C@760.00mm Hg) 187.00 to 188.00
Vapor Pressure (mmHg@25.00 °C) 0.551
Vapor Density (Air =1) >1
Fraction Csp3 0.89
LogP 2.936
iLOGP 2.64
XLOGP3 2.84
WLOGP 2.94
MLOGP 2.39
ESOL Log S -2.12
ESOL Solubility (mg/ml) 1.09
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.86
Ali Solubility (mg/ml) 0.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.01
Silicos-IT Solubility (mg/ml) 0.14
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) -5.15
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.615
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.205
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