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Non-2-enal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Non-2-enal
IUPAC Name: (Z)-non-2-enal
Molecular Formula: C11H18O2
SMILES: CCCCCCC=CC=O
Inchi: 1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-
Inchi Key: BSAIUMLZVGUGKX-FPLPWBNLSA-N
Cas No: 60784-31-8

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5354833
Zinc: ZINC70450810
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.26
Mass (g/mol) 140.12
Molar Refractivity 55.72
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) < 25
Boiling Point (°C@760.00mm Hg) 201.00 to 204.00
Vapor Pressure (mmHg@25.00 °C) 0.256
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 2.712
iLOGP 2.87
XLOGP3 4.15
WLOGP 2.85
MLOGP 2.67
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.118
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.41
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.12
Silicos-IT Solubility (mg/ml) 1.37
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) -4.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.979
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.635
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