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Identification
Name2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid
Accession NumberDB03821  (EXPT01431)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 201.0719
Monoisotopic: 201.003838127
Chemical FormulaC3H8NO7P
InChI KeyJVLKWZAWYDOHCD-NPKIIWCNSA-N
InChI
InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3-/m1/s1
IUPAC Name
(2S,3R)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid
SMILES
N[C@@H]([C@H](O)OP(O)(O)=O)C(O)=O
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 parentsPhosphoethanolamines; Beta Hydroxy Acids and Derivatives; Organic Phosphoric Acids; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentsphosphoethanolamine; beta-hydroxy acid; hydroxy acid; phosphoric acid ester; organic phosphate; enolate; polyamine; carboxylic acid; organonitrogen compound; primary amine; primary aliphatic amine; amine
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 actionNot Available
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 - 0.9634
Blood Brain Barrier + 0.7856
Caco-2 permeable - 0.7875
P-glycoprotein substrate Non-substrate 0.8309
P-glycoprotein inhibitor I Non-inhibitor 0.9738
P-glycoprotein inhibitor II Non-inhibitor 0.9925
Renal organic cation transporter Non-inhibitor 0.9746
CYP450 2C9 substrate Non-substrate 0.8249
CYP450 2D6 substrate Non-substrate 0.8418
CYP450 3A4 substrate Non-substrate 0.7616
CYP450 1A2 substrate Non-inhibitor 0.8073
CYP450 2C9 substrate Non-inhibitor 0.913
CYP450 2D6 substrate Non-inhibitor 0.8641
CYP450 2C19 substrate Non-inhibitor 0.8517
CYP450 3A4 substrate Non-inhibitor 0.8829
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.993
Ames test Non AMES toxic 0.8141
Carcinogenicity Non-carcinogens 0.6792
Biodegradation Ready biodegradable 0.5
Rat acute toxicity 1.8029 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9821
hERG inhibition (predictor II) Non-inhibitor 0.9652
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.1ALOGPS
logP-1.9ALOGPS
logP-3.5ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)0.91ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area150.31 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.94 m3·mol-1ChemAxon
Polarizability14.66 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936798
PubChem Substance46505746
HETFGP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Arylsulfatase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Arylsulfatase A P15289 Details

Enzymes

1. Arylsulfatase A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Arylsulfatase A P15289 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22