D-galactohydroximo-1,5-lactam
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Identification
- Generic Name
- D-galactohydroximo-1,5-lactam
- DrugBank Accession Number
- DB02525
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 192.1699
Monoisotopic: 192.074621504 - Chemical Formula
- C6H12N2O5
- Synonyms
- Not Available
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
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
Property Value Source Water Solubility 67.3 mg/mL ALOGPS logP -2.5 ALOGPS logP -3.3 Chemaxon logS -0.46 ALOGPS pKa (Strongest Acidic) 12.42 Chemaxon pKa (Strongest Basic) 5.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 125.54 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 51.17 m3·mol-1 Chemaxon Polarizability 17.54 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5388 Blood Brain Barrier - 0.5653 Caco-2 permeable - 0.663 P-glycoprotein substrate Non-substrate 0.5833 P-glycoprotein inhibitor I Non-inhibitor 0.9432 P-glycoprotein inhibitor II Non-inhibitor 0.9297 Renal organic cation transporter Non-inhibitor 0.8654 CYP450 2C9 substrate Non-substrate 0.7994 CYP450 2D6 substrate Non-substrate 0.8142 CYP450 3A4 substrate Non-substrate 0.6545 CYP450 1A2 substrate Non-inhibitor 0.7936 CYP450 2C9 inhibitor Non-inhibitor 0.8711 CYP450 2D6 inhibitor Non-inhibitor 0.8636 CYP450 2C19 inhibitor Non-inhibitor 0.8624 CYP450 3A4 inhibitor Non-inhibitor 0.8829 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.986 Ames test AMES toxic 0.5474 Carcinogenicity Non-carcinogens 0.9033 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.1238 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9376 hERG inhibition (predictor II) Non-inhibitor 0.9159
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-071i-5900000000-7e30342dbd3b1a083876 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-a7cceba402729e8f2673 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-23566f25597743de4686 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f96-1900000000-02d8c4833356f81e7bcc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0abc-9600000000-05777877225e84a9fdbc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-3900000000-30fc018372ec84fbcb29 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-8043bd837f8c7597595c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.60512 predictedDeepCCS 1.0 (2019) [M+H]+ 138.00069 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.68929 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18