2-Aminoethanimidic Acid
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Identification
- Generic Name
- 2-Aminoethanimidic Acid
- DrugBank Accession Number
- DB02108
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 58.084
Monoisotopic: 58.053098201 - Chemical Formula
- C2H6N2
- Synonyms
- 2-aminoethylimine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin B Not Available Humans - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AXQVKDQRBAXYBP-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2
- IUPAC Name
- 2-iminoethan-1-amine
- SMILES
- NCC=N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4471892
- PubChem Substance
- 46505480
- ChemSpider
- 13536572
- ZINC
- ZINC000014880231
- PDBe Ligand
- AEM
- PDB Entries
- 1gmy
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 logP -1.3 Chemaxon pKa (Strongest Basic) 10.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.87 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 27.55 m3·mol-1 Chemaxon Polarizability 6.28 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7636 Blood Brain Barrier + 0.7272 Caco-2 permeable + 0.5258 P-glycoprotein substrate Non-substrate 0.5702 P-glycoprotein inhibitor I Non-inhibitor 0.9689 P-glycoprotein inhibitor II Non-inhibitor 0.9498 Renal organic cation transporter Non-inhibitor 0.706 CYP450 2C9 substrate Non-substrate 0.9021 CYP450 2D6 substrate Non-substrate 0.6184 CYP450 3A4 substrate Non-substrate 0.8258 CYP450 1A2 substrate Non-inhibitor 0.8348 CYP450 2C9 inhibitor Non-inhibitor 0.9255 CYP450 2D6 inhibitor Non-inhibitor 0.9512 CYP450 2C19 inhibitor Non-inhibitor 0.9444 CYP450 3A4 inhibitor Non-inhibitor 0.9228 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9465 Ames test Non AMES toxic 0.6809 Carcinogenicity Carcinogens 0.68 Biodegradation Not ready biodegradable 0.9072 Rat acute toxicity 1.9286 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.95 hERG inhibition (predictor II) Non-inhibitor 0.936
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-eacbcc7103ae8a61e284 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-2ebc3c4bc5e9b52ff4a5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-b8e427387b6ff7580bc3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-fc57a8a9bee050057339 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-1831ebaf5f851480eec4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-43550231e425d210e92d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsCathepsin B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Proteoglycan binding
- Specific Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
- Gene Name
- CTSB
- Uniprot ID
- P07858
- Uniprot Name
- Cathepsin B
- Molecular Weight
- 37821.35 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 13, 2023 13:52