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Pseudoionone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Pseudoionone
IUPAC Name: (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
Molecular Formula: C11H10O2
SMILES: CC(=CCCC(=CC=CC(=O)C)C)C
Inchi: 1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+
Inchi Key: JXJIQCXXJGRKRJ-KOOBJXAQSA-N
Cas No: 141-10-6

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 1757003
Zinc: ZINC2101359
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.20
Mass (g/mol) 192.151
Molar Refractivity 51.37
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 30.21
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 9
Melting Point (°C) < 25
Boiling Point (°C@760.00mm Hg) 114.00 to 116.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 6.6
Fraction Csp3 0.18
LogP 3.824
iLOGP 2.32
XLOGP3 2.71
WLOGP 2.94
MLOGP 1.47
ESOL Log S -3.07
ESOL Solubility (mg/ml) 0.147
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.00
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.01
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.453
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.495
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