2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid

Identification

Generic Name: 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid
DrugBank Accession Number: DB03821
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid (DB03821)
Synonyms: Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UArylsulfatase A	Not Available	Humans

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: JVLKWZAWYDOHCD-GPKNORDASA-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,3S)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid
SMILES: [H][C@@](N)(C(O)=O)[C@@]([H])(O)OP(O)(O)=O

References

General References

Not Available

External Links

PubChem Compound: 17753979
PubChem Substance: 46505746
ChemSpider: 16743971
ZINC: ZINC000012503936
PDBe Ligand: FGP

PDB Entries

1n2k / 1n2l / 4mhx / 4miv

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	24.1 mg/mL	ALOGPS
logP	-1.9	ALOGPS
logP	-3.5	Chemaxon
logS	-0.92	ALOGPS
pKa (Strongest Acidic)	0.91	Chemaxon
pKa (Strongest Basic)	8.82	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	150.31 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	33.94 m³·mol^-1	Chemaxon
Polarizability	14.47 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

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 inhibitor	Non-inhibitor	0.913
CYP450 2D6 inhibitor	Non-inhibitor	0.8641
CYP450 2C19 inhibitor	Non-inhibitor	0.8517
CYP450 3A4 inhibitor	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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	Not Available