Methyldiazene
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Identification
- Generic Name
- Methyldiazene
- DrugBank Accession Number
- DB04361
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 44.0559
Monoisotopic: 44.037448138 - Chemical Formula
- CH4N2
- Synonyms
- Diazene, methyl- (9CI)
- Methyldiimide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQuinoprotein glucose dehydrogenase B Not Available Acinetobacter calcoaceticus - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O).
- Kingdom
- Organic compounds
- Super Class
- Organic 1,3-dipolar compounds
- Class
- Propargyl-type 1,3-dipolar organic compounds
- Sub Class
- Not Available
- Direct Parent
- Propargyl-type 1,3-dipolar organic compounds
- Alternative Parents
- Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 26981-93-1
- InChI Key
- JYXPWUYLZPYOAH-NSCUHMNNSA-N
- InChI
- InChI=1S/CH4N2/c1-3-2/h2H,1H3/b3-2+
- IUPAC Name
- methyldiazene
- SMILES
- [H]N=NC
References
- General References
- Not Available
- External Links
Clinical Trials
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 3.97 mg/mL ALOGPS logP -0.63 ALOGPS logP -0.028 Chemaxon logS -1 ALOGPS pKa (Strongest Basic) 1.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 36.21 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 10.96 m3·mol-1 Chemaxon Polarizability 4.31 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9706 Blood Brain Barrier + 0.9598 Caco-2 permeable + 0.5958 P-glycoprotein substrate Non-substrate 0.862 P-glycoprotein inhibitor I Non-inhibitor 0.957 P-glycoprotein inhibitor II Non-inhibitor 0.9803 Renal organic cation transporter Non-inhibitor 0.8528 CYP450 2C9 substrate Non-substrate 0.8398 CYP450 2D6 substrate Non-substrate 0.8348 CYP450 3A4 substrate Non-substrate 0.7614 CYP450 1A2 substrate Non-inhibitor 0.8691 CYP450 2C9 inhibitor Non-inhibitor 0.9248 CYP450 2D6 inhibitor Non-inhibitor 0.9057 CYP450 2C19 inhibitor Non-inhibitor 0.9221 CYP450 3A4 inhibitor Non-inhibitor 0.8337 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8915 Ames test AMES toxic 0.6745 Carcinogenicity Carcinogens 0.8011 Biodegradation Not ready biodegradable 0.8694 Rat acute toxicity 2.8867 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8678 hERG inhibition (predictor II) Non-inhibitor 0.9752
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-4d792d7aa13a3f57783e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-2212a2183a04f6e41219 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-5d43c07ca503e6ffb272 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-7d38909f054457e20a6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-5d43c07ca503e6ffb272 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-d594439669f041e02384 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-64d0d6572b2e30f4d601 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]- 111.34514 predictedDeepCCS 1.0 (2019) [M+H]+ 113.240555 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.70799 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsQuinoprotein glucose dehydrogenase B
- Kind
- Protein
- Organism
- Acinetobacter calcoaceticus
- Pharmacological action
- Unknown
- General Function
- Quinoprotein glucose dehydrogenase activity
- Specific Function
- Oxidizes glucose to gluconolactone.
- Gene Name
- gdhB
- Uniprot ID
- P13650
- Uniprot Name
- Quinoprotein glucose dehydrogenase B
- Molecular Weight
- 52772.255 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52