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Magnesium stearate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Magnesium stearate
IUPAC Name: magnesium;octadecanoate
Molecular Formula: C36H70MgO4
SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
Inchi: 1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
Inchi Key: HQKMJHAJHXVSDF-UHFFFAOYSA-L
Cas No: 557-04-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 11177
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 591.24
Mass (g/mol) 590.512
Molar Refractivity 176.94
Net Charge
HBD
HBA 4
Rt Bonds 32
Rings
TPSA 80.26
Hetero Atoms
Heavy Atoms 41
Aromatic Heavy Atoms 0
Melting Point (°C) 88.5
Boiling Point (°C@760.00mm Hg) 359.4
Vapor Pressure (mmHg@25.00 °C) 0.000009
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP
iLOGP -41.95
XLOGP3 16.41
WLOGP 10.00
MLOGP 7.28
ESOL Log S -11.73
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -18.27
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -6.11
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 1
Log Kp (cm/s) 1.74
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.688
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