Beta-Hydroxyleucine

Identification

Generic Name
Beta-Hydroxyleucine
DrugBank Accession Number
DB02978
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 147.1723
Monoisotopic: 147.089543287
Chemical Formula
C6H13NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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

Categories

Drug Categories
Chemical TaxonomyProvided byClassyfire
Description
This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Leucine and derivatives
Alternative Parents
L-alpha-amino acids/Short-chain hydroxy acids and derivatives/Beta hydroxy acids and derivatives/Hydroxy fatty acids/Methyl-branched fatty acids/二级醇/Amino acids/Carboxylic acid salts/Carboxylic acids/Monocarboxylic acids and derivatives
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Substituents
Alcohol/Aliphatic acyclic compound/Alpha-amino acid/Amine/Amino acid/Beta-hydroxy acid/Branched fatty acid/Carbonyl group/Carboxylic acid/Carboxylic acid salt
show 21 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZAYJDMWJYCTABM-WHFBIAKZSA-N
InChI
InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
IUPAC Name
(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid
SMILES
CC(C)[C@H](O)[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
6994741
PubChem Substance
46505899
ChemSpider
5362730
ZINC
ZINC000001715386
PDBe Ligand
HLU
PDB Entries
1rov/5mz2/5n9z/6ftl

Clinical Trials

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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 217.0 mg/mL ALOGPS
logP -2.5 ALOGPS
logP -2.6 Chemaxon
logS 0.17 ALOGPS
pKa (Strongest Acidic) 2.44 Chemaxon
pKa (Strongest Basic) 8.99 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 83.55 Å2 Chemaxon
Rotatable Bond Count 3 Chemaxon
Refractivity 35.46 m3·mol-1 Chemaxon
Polarizability 15.05 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 + 0.942
Blood Brain Barrier - 0.6588
Caco-2 permeable - 0.8737
P-glycoprotein substrate Non-substrate 0.7543
P-glycoprotein inhibitor I Non-inhibitor 0.9762
P-glycoprotein inhibitor II Non-inhibitor 0.9907
Renal organic cation transporter Non-inhibitor 0.9671
CYP450 2C9 substrate Non-substrate 0.8492
CYP450 2D6 substrate Non-substrate 0.877
CYP450 3A4 substrate Non-substrate 0.7386
CYP450 1A2 substrate Non-inhibitor 0.7866
CYP450 2 c9 inhibitor Non-inhibitor 0.9036
CYP450 2D6 inhibitor Non-inhibitor 0.9378
CYP450 2C19 inhibitor Non-inhibitor 0.9109
CYP450 3A4 inhibitor Non-inhibitor 0.8547
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9766
Ames test Non AMES toxic 0.9372
Carcinogenicity Non-carcinogens 0.6464
Biodegradation Ready biodegradable 0.7637
Rat acute toxicity 1.5077 LD50,摩尔/公斤 Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9949
hERG inhibition (predictor II) Non-inhibitor 0.9793
ADMET data is predicted usingadmetSAR, 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

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52