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Aluminum oxide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aluminum oxide
IUPAC Name: dialuminum;oxygen(2-)
Molecular Formula: Al2O3
SMILES: [O-2].[O-2].[O-2].[Al+3].[Al+3]
Inchi: 1S/2Al.3O/q2*+3;3*-2
Inchi Key: PNEYBMLMFCGWSK-UHFFFAOYSA-N
Cas No: 1344-28-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 9989226
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.01
Mass (g/mol) 101.948
Molar Refractivity 8.73
Net Charge
HBD 1
HBA 4
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 2030
Boiling Point (°C@760.00mm Hg) 2975.00 to 2985.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP
iLOGP 3.25
XLOGP3 2.88
WLOGP 2.47
MLOGP 2.23
ESOL Log S -3.71
ESOL Solubility (mg/ml) 0.063
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.50
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.31
Silicos-IT Solubility (mg/ml) 0.02
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) -6.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.149
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity -0.147
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