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Identification
NameDihydroxyaluminium
Accession NumberDB01375
Typesmall molecule
Groupsapproved
Description

Aluminium monostearate is an organic compound which is a salt of stearic acid and aluminium. It has the molecular formula Al(OH)2C18H35O2. It is also referred to as dihydroxyaluminium or dihydroxy(stearato)aluminium.

It is used to form gels in the packaging of pharmaceuticals, and in the preparation of colors for cosmetics. It is usually safe in commercial products, but aluminium may accumulate in the body.

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number13682-92-3
WeightAverage: 137.0708
Monoisotopic: 137.02687119
Chemical FormulaC2H8AlNO4
InChI KeyRBNPZEHAODHBPZ-UHFFFAOYSA-M
InChI
InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
IUPAC Name
$l^{1}-alumanyl 2-aminoacetate dihydrate
SMILES
O.O.NCC(=O)O[Al]
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsPolyamines; Enolates; Monoalkylamines
Substituentspolyamine; enolate; primary aliphatic amine; primary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionAluminum hydroxide is one component of the antacids recommended in the treatment of stomach ulcers and gastritis. Antacids perform a neutralization reaction, ie. they buffer gastric acid, raising the pH to reduce acidity in the stomach. When gastric hydrochloric acid reaches the nerves in the gasitrointestinal mucosa, they signal pain to the central nervous system. This happens when these nerves are exposed, as in peptic ulcers. The gastric acid may also reach ulcers in the esophagus or the duodenum. Other mechanisms may contribute, such as the effect of aluminum ions inhibiting smooth muscle cell contraction and delaying gastric emptying. Aluminum is known to bind troponin C (a muscle protein) and to interfere with voltage-dependent calcium transport. Aluminum also binds to and inhibits the activity of mitochondrial voltage gated channels (VDAC).
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8162
Blood Brain Barrier + 0.7629
Caco-2 permeable - 0.7103
P-glycoprotein substrate Non-substrate 0.8037
P-glycoprotein inhibitor I Non-inhibitor 0.9634
P-glycoprotein inhibitor II Non-inhibitor 0.9599
Renal organic cation transporter Non-inhibitor 0.924
CYP450 2C9 substrate Non-substrate 0.888
CYP450 2D6 substrate Non-substrate 0.8633
CYP450 3A4 substrate Non-substrate 0.7888
CYP450 1A2 substrate Non-inhibitor 0.899
CYP450 2C9 substrate Non-inhibitor 0.9264
CYP450 2D6 substrate Non-inhibitor 0.9464
CYP450 2C19 substrate Non-inhibitor 0.9264
CYP450 3A4 substrate Non-inhibitor 0.8674
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.966
Ames test Non AMES toxic 0.803
Carcinogenicity Non-carcinogens 0.5511
Biodegradation Ready biodegradable 0.8889
Rat acute toxicity 1.5826 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9622
hERG inhibition (predictor II) Non-inhibitor 0.9488
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
logP-1.85YOKEL,RA & MCNAMARA,PJ (1988)
Predicted Properties
PropertyValueSource
logP0.49ChemAxon
pKa (strongest basic)7.19ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area52.32ChemAxon
rotatable bond count2ChemAxon
refractivity15.08ChemAxon
polarizability8.34ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Jeffrey L. Kaufman, “Preparation of dihydroxyaluminium sodium carbonate.” U.S. Patent US4438085, issued October, 1977.

US4438085
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound18502861
PubChem Substance46505934
ChemSpider17615602
Therapeutic Targets DatabaseDAP000798
PharmGKBPA164746763
WikipediaAluminium_monostearate
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug Interactions
Drug
AmprenavirThe antiacid decreases the absorption of amprenavir
AtazanavirThis gastric pH modifier decreases the levels/effects of atazanavir
ChloroquineThe antiacid decreases the absorption of chloroquine
CiprofloxacinFormation of non-absorbable complexes
ClindamycinThe aluminium salt decreases the absorption of lincosamides
ClodronateFormation of non-absorbable complexes
TetracyclineFormation of non-absorbable complexes
Food InteractionsNot Available

Targets

1. Troponin C, slow skeletal and cardiac muscles

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: stimulator

Components

Name UniProt ID Details
Troponin C, slow skeletal and cardiac muscles P63316 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Voltage-dependent anion-selective channel protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 1 P21796 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

3. Voltage-dependent anion-selective channel protein 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 2 P45880 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

4. Voltage-dependent anion-selective channel protein 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 3 Q9Y277 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

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Drug created on July 06, 2007 14:29 / Updated on September 16, 2013 17:14