D-Threonine

Identification

Name
D-Threonine
Accession Number
DB03700  (EXPT01284)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
0756UWA0SA
CAS number
632-20-2
Weight
Average: 119.1192
Monoisotopic: 119.058243159
Chemical Formula
C4H9NO3
InChI Key
AYFVYJQAPQTCCC-PWNYCUMCSA-N
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
IUPAC Name
(2R,3R)-2-amino-3-hydroxybutanoic acid
SMILES
C[C@@H](O)[C@@H](N)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableGeobacillus stearothermophilus
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C12317
PubChem Compound
90624
PubChem Substance
46508810
ChemSpider
81824
ChEBI
58645
ChEMBL
CHEMBL319354
HET
2TL
PDB Entries
1dsr / 1pxq / 2lbz / 2rqo / 3wqe / 4mex / 4mq9 / 4oin / 4oip / 4oiq
show 3 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)274 dec °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility477.0 mg/mLALOGPS
logP-3ALOGPS
logP-3.5ChemAxon
logS0.6ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.46 m3·mol-1ChemAxon
Polarizability11.13 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.939
Blood Brain Barrier-0.6054
Caco-2 permeable-0.9009
P-glycoprotein substrateNon-substrate0.7827
P-glycoprotein inhibitor INon-inhibitor0.9851
P-glycoprotein inhibitor IINon-inhibitor0.9902
Renal organic cation transporterNon-inhibitor0.9634
CYP450 2C9 substrateNon-substrate0.8233
CYP450 2D6 substrateNon-substrate0.8832
CYP450 3A4 substrateNon-substrate0.8021
CYP450 1A2 substrateNon-inhibitor0.8694
CYP450 2C9 inhibitorNon-inhibitor0.9362
CYP450 2D6 inhibitorNon-inhibitor0.9529
CYP450 2C19 inhibitorNon-inhibitor0.9119
CYP450 3A4 inhibitorNon-inhibitor0.8683
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9806
Ames testNon AMES toxic0.9538
CarcinogenicityNon-carcinogens0.6811
BiodegradationReady biodegradable0.844
Rat acute toxicity1.2108 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.9826
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-014i-0970000000-2534f5c92d25fff17588
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0gb9-0930000000-cdda47eca274147bb7fc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-6900000000-c9e0cfded9e7d1f0659c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9200000000-741e811ab80b3a4aad06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-6d8b3a855d71e8320210
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-6900000000-1c0d563cdf8b531c006a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmi-9500000000-1927e51953ae0a6b640e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-e98d60de32a8aba4bd7c

Taxonomy

Description
This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
D-alpha-amino acids
Alternative Parents
Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Fatty acids and conjugates / Secondary alcohols / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
D-alpha-amino acid / Beta-hydroxy acid / Short-chain hydroxy acid / Hydroxy acid / Fatty acid / Amino acid / Secondary alcohol / Carboxylic acid / Monocarboxylic acid or derivatives / Alcohol
show 12 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
allothreonine (CHEBI:32826)

Targets

Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
nprS
Uniprot ID
P43133
Uniprot Name
Thermolysin
Molecular Weight
60616.22 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:41