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Nona-2,4,6-trienal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Nona-2,4,6-trienal
IUPAC Name: (2Z,4Z,6Z)-nona-2,4,6-trienal
Molecular Formula: C9H12O
SMILES: CCC=CC=CC=CC=O
Inchi: 1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3-,6-5-,8-7-
Inchi Key: XHDSWFFUGPJMMN-QMGPHSPGSA-N
Cas No: 56269-22-8

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: 6436625
Zinc: ZINC14614380
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 136.089
Molar Refractivity 44.16
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 194.00 
Vapor Pressure (mmHg@25.00 °C) 0.056
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 2.264
iLOGP 2.32
XLOGP3 2.27
WLOGP 2.26
MLOGP 2.10
ESOL Log S -1.85
ESOL Solubility (mg/ml) 1.92
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.74
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.86
Silicos-IT Solubility (mg/ml) 18.8
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.511
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.796
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