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5-Nonen-2-one

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 5-Nonen-2-one
IUPAC Name: (E)-non-5-en-2-one
Molecular Formula: C9H16O
SMILES: CCCC=CCCC(=O)C
Inchi: 1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
Inchi Key: RXFZCBZCGBDPDT-AATRIKPKSA-N
Cas No: 27039-84-5

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5363537
Zinc: ZINC5819403
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.22
Mass (g/mol) 140.12
Molar Refractivity 45.10
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 197.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.403
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.712
iLOGP 2.48
XLOGP3 2.19
WLOGP 2.71
MLOGP 2.28
ESOL Log S -1.76
ESOL Solubility (mg/ml) 2.44
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.18
Ali Solubility (mg/ml) 0.92
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.73
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.648
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.767
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