D-Isovaline

Identification

Name
D-Isovaline
Accession Number
DB04171  (EXPT01211)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
IF7U5GXQ28
CAS number
Not Available
Weight
Average: 117.1463
Monoisotopic: 117.078978601
Chemical Formula
C5H11NO2
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

Pharmacology

Indication
Not Available
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
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
PubChem Compound
2724877
PubChem Substance
46508168
ChemSpider
2006992
HET
DIV
PDB Entries
1dlz / 1ee7 / 1gq0 / 1ih9 / 1joh / 1ob4 / 1ob6 / 1ob7 / 1r9u / 2m1f
show 7 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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
L-alpha-amino acid / Branched fatty acid / Methyl-branched fatty acid / Fatty acid / Fatty acyl / Amino acid / Monocarboxylic acid or derivatives / Carboxylic acid / Organic oxide / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:51