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Dehydrozingerone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dehydrozingerone
IUPAC Name: (E)-4-(4-hydroxy-3-methoxyphenyl)but-3-en-2-one
Molecular Formula: C22H42O2
SMILES: CC(=O)C=CC1=CC(=C(C=C1)O)OC
Inchi: 1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+
Inchi Key: AFWKBSMFXWNGRE-ONEGZZNKSA-N
Cas No: 1080-12-2

Functional Group

Alcohols
Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 5354238
Zinc: ZINC8046 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 338.57
Mass (g/mol) 192.079
Molar Refractivity 108.68
Net Charge
HBD
HBA 2
Rt Bonds 19
Rings 1
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 24
Aromatic Heavy Atoms 0
Melting Point (°C) 129.00 to 130.00
Boiling Point (°C@760.00mm Hg) 344.00 to 345.00
Vapor Pressure (mmHg@25.00 °C) 0.000025
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.003
iLOGP 5.42
XLOGP3 8.83
WLOGP 7.37
MLOGP 5.47
ESOL Log S -6.25
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.27
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -7.28
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.75
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.763
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0