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D-Isovaline

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Data Packages
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Overview

Structure
DrugBank ID
DB04171
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
D-Isovaline
DrugBank Accession Number
DB04171
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 117.1463
Monoisotopic: 117.078978601
Chemical Formula
C5H11NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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/ADRs
Not Available
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Methyl-branched fatty acids / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
IF7U5GXQ28
CAS number
Not Available
InChI Key
GCHPUFAZSONQIV-RXMQYKEDSA-N
InChI
InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1
IUPAC Name
(2R)-2-amino-2-methylbutanoic acid
SMILES
CC[C@@](C)(N)C(O)=O

References

General References
Not Available
PubChem Compound
2724877
PubChem Substance
46508168
ChemSpider
2006992
ZINC
ZINC000000901763
PDBe Ligand
DIV
PDB Entries
1dlz / 1ee7 / 1gq0 / 1ih9 / 1joh / 1ob4 / 1ob6 / 1ob7 / 1r9u / 2m1f …
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Clinical Trials

Clinical Trials
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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
PropertyValueSource
Water Solubility238.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.9Chemaxon
logS0.31ALOGPS
pKa (Strongest Acidic)2.68Chemaxon
pKa (Strongest Basic)9.78Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity29.73 m3·mol-1Chemaxon
Polarizability12.16 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9843
Blood Brain Barrier+0.756
Caco-2 permeable-0.7725
P-glycoprotein substrateNon-substrate0.6129
P-glycoprotein inhibitor INon-inhibitor0.973
P-glycoprotein inhibitor IINon-inhibitor0.9861
Renal organic cation transporterNon-inhibitor0.9688
CYP450 2C9 substrateNon-substrate0.8714
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateNon-substrate0.7406
CYP450 1A2 substrateNon-inhibitor0.8615
CYP450 2C9 inhibitorNon-inhibitor0.9224
CYP450 2D6 inhibitorNon-inhibitor0.9044
CYP450 2C19 inhibitorNon-inhibitor0.9296
CYP450 3A4 inhibitorNon-inhibitor0.9153
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9794
Ames testNon AMES toxic0.9089
CarcinogenicityNon-carcinogens0.626
BiodegradationNot ready biodegradable0.7077
Rat acute toxicity1.7854 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.996
hERG inhibition (predictor II)Non-inhibitor0.9668
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00dl-9000000000-0be5053bd6a69d2da269
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-2c861da451f4e10803a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-8fe1e95c719c3806a681
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-3900000000-058abba196a51fbf8c1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-2dae75db779c99a1561e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-e41ae64ca2d44c5279d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-218852d43df29ba8ab3c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.8708618
predicted
DarkChem Lite v0.1.0
[M-H]-119.133194
predicted
DeepCCS 1.0 (2019)
[M+H]+121.5215618
predicted
DarkChem Lite v0.1.0
[M+H]+122.45271
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.2325618
predicted
DarkChem Lite v0.1.0
[M+Na]+131.07663
predicted
DeepCCS 1.0 (2019)

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