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Glyceryl monostearate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Glyceryl monostearate
IUPAC Name: 2,3-dihydroxypropyl octadecanoate
Molecular Formula: C9H10O2
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
Inchi: 1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
Inchi Key: VBICKXHEKHSIBG-UHFFFAOYSA-N
Cas No: 123-94-4

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 24699
Zinc: ZINC77313111
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 358.308
Molar Refractivity 43.13
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 4
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 56.00 to 58.00
Boiling Point (°C@760.00mm Hg) 476.00 to 477.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 4.754
iLOGP 1.93
XLOGP3 1.38
WLOGP 1.90
MLOGP 1.44
ESOL Log S -1.85
ESOL Solubility (mg/ml) 2.14
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 4.38
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.86
Silicos-IT Solubility (mg/ml) 0.21
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) -6.24
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.828
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.3
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0