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trans-4,5-Epoxy-(E)-nonenal

Odors

Receptor Interaction

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

General Information

Common Name: trans-4,5-Epoxy-(E)-nonenal
IUPAC Name: (E)-3-(3-butyloxiran-2-yl)prop-2-enal
Molecular Formula: C9H14O2
SMILES: CCCCC1C(O1)C=CC=O
Inchi: 1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+
Inchi Key: JQNFKXWEJORMGJ-GQCTYLIASA-N
Cas No: 128386-31-2

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 5352491
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.21
Mass (g/mol) 154.099
Molar Refractivity 60.61
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 29.60
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 1.5
iLOGP 2.93
XLOGP3 3.80
WLOGP 3.47
MLOGP 3.04
ESOL Log S -2.87
ESOL Solubility (mg/ml) 0.268
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.05
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.11
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) -4.81
Bioavailability Score 0.55
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor