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3-Nonenal

Odors

Receptor Interaction

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

General Information

Common Name: 3-Nonenal
IUPAC Name: (E)-non-3-enal
Molecular Formula: C9H16O
SMILES: CCCCCC=CCC=O
Inchi: 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+
Inchi Key: YXEAENVLZOODMT-VOTSOKGWSA-N
Cas No: 109351-28-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5283336
Zinc: ZINC33820562
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 6
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 196.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.396
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.712
iLOGP 2.38
XLOGP3 2.51
WLOGP 2.71
MLOGP 2.28
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.79
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.43
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.30
Silicos-IT Solubility (mg/ml) 0.7
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) -5.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.783
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.615
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 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0