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Glyceryl tribenzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Glyceryl tribenzoate
IUPAC Name: 2,3-dibenzoyloxypropyl benzoate
Molecular Formula: C24H20O6
SMILES: C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
Inchi: 1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2
Inchi Key: HIZCTWCPHWUPFU-UHFFFAOYSA-N
Cas No: 614-33-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 61156
Zinc: ZINC1577210
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 404.41
Mass (g/mol) 404.126
Molar Refractivity 108.94
Net Charge
HBD
HBA 6
Rt Bonds 11
Rings 3
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 30
Aromatic Heavy Atoms 18
Melting Point (°C) 68.00 to 72.00
Boiling Point (°C@760.00mm Hg) 548.91
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.926
iLOGP 3.49
XLOGP3 4.94
WLOGP 3.93
MLOGP 4.14
ESOL Log S -5.18
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.33
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 High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.789
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.882
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
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