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2,6-Nonadienal, (E,E)-

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,6-Nonadienal, (E,E)-
IUPAC Name: (2E,6E)-nona-2,6-dienal
Molecular Formula: C4H6O2
SMILES: CCC=CCCC=CC=O
Inchi: 1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3+,8-7+
Inchi Key: HZYHMHHBBBSGHB-DYWGDJMRSA-N
Cas No: 17587-33-6

Functional Group

Aldehydes
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 636687
Zinc: ZINC1531150
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.09
Mass (g/mol) 138.104
Molar Refractivity 22.64
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 202.00 to 203.00
Vapor Pressure (mmHg@25.00 °C) 0.28
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.488
iLOGP 1.12
XLOGP3 0.72
WLOGP 0.65
MLOGP 0.38
ESOL Log S -0.76
ESOL Solubility (mg/ml) 14.9
ESOL Solubility (mol/l) 0.173
ESOL Class: esol_class Very soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 7.13
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw 0.38
Silicos-IT Solubility (mg/ml) 204
Silicos-IT Solubility (mol/l) 2.37
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.31
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.928
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.141
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0