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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Beta-hydroxy acid
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • Hydroxy acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption-0.9634
Blood Brain Barrier+0.7856
Caco-2 permeable-0.7875
P-glycoprotein substrateNon-substrate0.8309
P-glycoprotein inhibitor INon-inhibitor0.9738
P-glycoprotein inhibitor IINon-inhibitor0.9925
Renal organic cation transporterNon-inhibitor0.9746
CYP450 2C9 substrateNon-substrate0.8249
CYP450 2D6 substrateNon-substrate0.8418
CYP450 3A4 substrateNon-substrate0.7616
CYP450 1A2 substrateNon-inhibitor0.8073
CYP450 2C9 substrateNon-inhibitor0.913
CYP450 2D6 substrateNon-inhibitor0.8641
CYP450 2C19 substrateNon-inhibitor0.8517
CYP450 3A4 substrateNon-inhibitor0.8829
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.993
Ames testNon AMES toxic0.8141
CarcinogenicityNon-carcinogens0.6792
BiodegradationReady biodegradable0.5
Rat acute toxicity1.8029 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9821
hERG inhibition (predictor II)Non-inhibitor0.9652
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.1 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
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
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22