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(E,Z)-2,4-Nonadienal

Odors

Receptor Interaction

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

General Information

Common Name: (E,Z)-2,4-Nonadienal
IUPAC Name: (2E,4Z)-nona-2,4-dienal
Molecular Formula: C9H14O
SMILES: CCCCC=CC=CC=O
Inchi: 1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5-,8-7+
Inchi Key: ZHHYXNZJDGDGPJ-IGTJQSIKSA-N
Cas No: 21661-99-4

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: 6429282
Zinc: ZINC2029886
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 138.21
Mass (g/mol) 138.104
Molar Refractivity 44.63
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) 222.38 
Vapor Pressure (mmHg@25.00 °C) 0.102
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 2.488
iLOGP 2.32
XLOGP3 2.71
WLOGP 2.49
MLOGP 2.19
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.17
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.72
Ali Solubility (mg/ml) 0.26
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.58
Silicos-IT Solubility (mg/ml) 3.63
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.834
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.555
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