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Chalcone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Chalcone
IUPAC Name: (E)-1,3-diphenylprop-2-en-1-one
Molecular Formula: C11H14O2
SMILES: C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
Inchi: 1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
Inchi Key: DQFBYFPFKXHELB-VAWYXSNFSA-N
Cas No: 614-47-1

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: 637760
Zinc: ZINC3875640
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.23
Mass (g/mol) 208.089
Molar Refractivity 54.32
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 2
TPSA 18.46
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 55.00 to 57.00
Boiling Point (°C@760.00mm Hg) 346.00 to 347.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 3.583
iLOGP 2.75
XLOGP3 3.40
WLOGP 2.63
MLOGP 2.30
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.105
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.47
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.13
Silicos-IT Solubility (mg/ml) 0.13
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) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.787
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.611
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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