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Magnesium dioxide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Magnesium dioxide
IUPAC Name: magnesium;peroxide
Molecular Formula: MgO2
SMILES: [O-][O-].[Mg+2]
Inchi: 1S/Mg.O2/c;1-2/q+2;-2
Inchi Key: SPAGIJMPHSUYSE-UHFFFAOYSA-N
Cas No: 14452-57-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 61745
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 56.30
Mass (g/mol) 55.975
Molar Refractivity 1.37
Net Charge
HBD 2
HBA 3
Rt Bonds 0
Rings
TPSA 46.12
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 150.2
Vapor Pressure (mmHg@25.00 °C) 1.48
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP
iLOGP 0.47
XLOGP3 -0.72
WLOGP -0.55
MLOGP -0.85
ESOL Log S 0.12
ESOL Solubility (mg/ml) 119
ESOL Solubility (mol/l) 1.32
ESOL Class: esol_class Highly soluble
Ali Log S -0.01
Ali Solubility (mg/ml) 87.6
Ali Solubility (mol/l) 0.97
Ali Class Very soluble
Silicos-IT LogSw 0.98
Silicos-IT Solubility (mg/ml) 866
Silicos-IT Solubility (mol/l) 9.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.36
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.113
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.507
Carcinogenicity (Binary) 1
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0