NAV

N-Hydroxy-N-Isopropyloxamic Acid

Identification

Generic Name
N-Hydroxy-N-Isopropyloxamic Acid
DrugBank Accession Number
DB03387
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 147.1293
Monoisotopic: 147.053157781
Chemical Formula
C5H9NO4
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

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 n-hydroxyl-alpha-amino acids. These are alpha amino acids that carry a hydroxyl group at the N-terminal.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-hydroxyl-alpha-amino acids
Alternative Parents
Hydroxamic acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Hydroxamic acid / Monocarboxylic acid or derivatives / N-hydroxyl-alpha-amino acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QVIOSGUKMDGWNN-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)
IUPAC Name
[hydroxy(propan-2-yl)carbamoyl]formic acid
SMILES
CC(C)N(O)C(=O)C(O)=O

References

General References
Not Available
PubChem Compound
73284
PubChem Substance
46506545
ChemSpider
66027
ZINC
ZINC000005298708
PDBe Ligand
HIO
PDB Entries
1yve / 4kqx / 4xdy / 6aqj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility23.5 mg/mLALOGPS
logP0.02ALOGPS
logP-0.077Chemaxon
logS-0.8ALOGPS
pKa (Strongest Acidic)2.79Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area77.84 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity32.09 m3·mol-1Chemaxon
Polarizability13.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7042
Blood Brain Barrier+0.8813
Caco-2 permeable-0.6198
P-glycoprotein substrateNon-substrate0.8682
P-glycoprotein inhibitor INon-inhibitor0.9347
P-glycoprotein inhibitor IINon-inhibitor0.9719
Renal organic cation transporterNon-inhibitor0.9816
CYP450 2C9 substrateNon-substrate0.776
CYP450 2D6 substrateNon-substrate0.8448
CYP450 3A4 substrateNon-substrate0.5686
CYP450 1A2 substrateNon-inhibitor0.864
CYP450 2C9 inhibitorNon-inhibitor0.8946
CYP450 2D6 inhibitorNon-inhibitor0.9063
CYP450 2C19 inhibitorNon-inhibitor0.8809
CYP450 3A4 inhibitorNon-inhibitor0.9518
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9874
Ames testNon AMES toxic0.5385
CarcinogenicityNon-carcinogens0.537
BiodegradationNot ready biodegradable0.6348
Rat acute toxicity2.1501 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.999
hERG inhibition (predictor II)Non-inhibitor0.9692
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-MSsplash10-0006-9000000000-024a5023e012d01bcc75
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f96-9600000000-5d8a8fd42f815154d0c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-9300000000-f57020bad3a76d2db870
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08gl-9200000000-006b944892d1725970b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-9100000000-cf9d926d330dde334ef8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-3a165e1392741a2e5dce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-882fd26d924ac2471cdb
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]-125.12531
predicted
DeepCCS 1.0 (2019)
[M+H]+128.77821
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.59976
predicted
DeepCCS 1.0 (2019)

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