NAV

D-galactohydroximo-1,5-lactam

Identification

Generic Name
D-galactohydroximo-1,5-lactam
DrugBank Accession Number
DB02525
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.1699
Monoisotopic: 192.074621504
Chemical Formula
C6H12N2O5
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 tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Hydropyridines
Direct Parent
Tetrahydropyridines
Alternative Parents
Imidolactams / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Polyols / Azacyclic compounds / Amidines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Amidine / Azacycle / Hydrocarbon derivative / Imidolactam / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
hydroxypiperidine, ketoxime (CHEBI:42921)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VBXHGXTYZGYTQG-MGCNEYSASA-N
InChI
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1
IUPAC Name
(2R,3S,4S,5S)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
SMILES
[H][C@]1(O)C(NO)=N[C@]([H])(CO)[C@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
448963
PubChem Substance
46508446
ChemSpider
395613
PDBe Ligand
GTL
PDB Entries
1uwt / 2j79

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 Solubility67.3 mg/mLALOGPS
logP-2.5ALOGPS
logP-3.3Chemaxon
logS-0.46ALOGPS
pKa (Strongest Acidic)12.42Chemaxon
pKa (Strongest Basic)5.37Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area125.54 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity51.17 m3·mol-1Chemaxon
Polarizability17.54 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5388
Blood Brain Barrier-0.5653
Caco-2 permeable-0.663
P-glycoprotein substrateNon-substrate0.5833
P-glycoprotein inhibitor INon-inhibitor0.9432
P-glycoprotein inhibitor IINon-inhibitor0.9297
Renal organic cation transporterNon-inhibitor0.8654
CYP450 2C9 substrateNon-substrate0.7994
CYP450 2D6 substrateNon-substrate0.8142
CYP450 3A4 substrateNon-substrate0.6545
CYP450 1A2 substrateNon-inhibitor0.7936
CYP450 2C9 inhibitorNon-inhibitor0.8711
CYP450 2D6 inhibitorNon-inhibitor0.8636
CYP450 2C19 inhibitorNon-inhibitor0.8624
CYP450 3A4 inhibitorNon-inhibitor0.8829
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.986
Ames testAMES toxic0.5474
CarcinogenicityNon-carcinogens0.9033
BiodegradationReady biodegradable0.5
Rat acute toxicity2.1238 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9376
hERG inhibition (predictor II)Non-inhibitor0.9159
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-MSsplash10-071i-5900000000-7e30342dbd3b1a083876
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-a7cceba402729e8f2673
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-23566f25597743de4686
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f96-1900000000-02d8c4833356f81e7bcc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9600000000-05777877225e84a9fdbc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3900000000-30fc018372ec84fbcb29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-8043bd837f8c7597595c
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]-135.60512
predicted
DeepCCS 1.0 (2019)
[M+H]+138.00069
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.68929
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18