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Magnolol

Odors

Receptor Interaction

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

General Information

Common Name: Magnolol
IUPAC Name: 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
Molecular Formula: C18H18O2
SMILES: C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O
Inchi: 1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
Inchi Key: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Cas No: 528-43-8

Functional Group

Alkene
Phenol

Drug Likeness

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

Cross References

PubChem: 72300
Zinc: ZINC1645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.33
Mass (g/mol) 266.131
Molar Refractivity 84.14
Net Charge
HBD 2
HBA 2
Rt Bonds 5
Rings 2
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 101.00 to 104.00
Boiling Point (°C@760.00mm Hg) 398.00 to 400.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 4.222
iLOGP 3.33
XLOGP3 4.98
WLOGP 4.22
MLOGP 3.78
ESOL Log S -4.74
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.57
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.47
Silicos-IT Solubility (mg/ml) 0
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) -4.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.782
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.213
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0