2-butyl-1-hydroxyguanidine
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-butyl-1-hydroxyguanidine
- DrugBank Accession Number
- DB02727
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 131.1762
Monoisotopic: 131.105862053 - Chemical Formula
- C5H13N3O
- Synonyms
- N-butyl-N'-hydroxyguanidine
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ANitric oxide synthase 1 inhibitorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-hydroxyguanidines. These are compounds containing a guanidine group in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Guanidines
- Direct Parent
- N-hydroxyguanidines
- Alternative Parents
- Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Organopnictogen compounds / Organic oxygen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / N-hydroxyguanidine / Organic 1,3-dipolar compound / Organic oxygen 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
- 140215-98-1
- InChI Key
- ULDDTFAPYWLDGF-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)
- IUPAC Name
- (E)-N''-butyl-N-hydroxyguanidine
- SMILES
- CCCC\N=C(/N)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447030
- PubChem Substance
- 46505170
- ChemSpider
- 394240
- ChEMBL
- CHEMBL308745
- ZINC
- ZINC000013536006
- PDBe Ligand
- BHH
- PDB Entries
- 1m00
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 6.65 mg/mL ALOGPS logP 0.25 ALOGPS logP 0.37 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) 10.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 70.64 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.47 m3·mol-1 Chemaxon Polarizability 14.68 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 + 0.9793 Blood Brain Barrier + 0.8519 Caco-2 permeable - 0.5779 P-glycoprotein substrate Substrate 0.6384 P-glycoprotein inhibitor I Non-inhibitor 0.8939 P-glycoprotein inhibitor II Non-inhibitor 0.8478 Renal organic cation transporter Non-inhibitor 0.7611 CYP450 2C9 substrate Non-substrate 0.7136 CYP450 2D6 substrate Non-substrate 0.7078 CYP450 3A4 substrate Non-substrate 0.7474 CYP450 1A2 substrate Non-inhibitor 0.8074 CYP450 2C9 inhibitor Non-inhibitor 0.7369 CYP450 2D6 inhibitor Non-inhibitor 0.7194 CYP450 2C19 inhibitor Non-inhibitor 0.6804 CYP450 3A4 inhibitor Non-inhibitor 0.8922 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9136 Ames test AMES toxic 0.6662 Carcinogenicity Non-carcinogens 0.5689 Biodegradation Not ready biodegradable 0.8034 Rat acute toxicity 2.4348 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7591 hERG inhibition (predictor II) Non-inhibitor 0.911
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9100000000-cf0ff23fc42bab6feea2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-738b6e4c185c9a78cdb3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-9000000000-c7a433b53a5e8cf6886f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-51b36638014e98bcbc94 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-71f9fe7e4826f563be64 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-da8d8aa5779ce66bf83f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-b97682a9cab800716af7 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]- 131.68687 predictedDeepCCS 1.0 (2019) [M+H]+ 133.65973 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.86797 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsNitric oxide synthase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Produces nitric oxide (NO) which is a messenger molecule with diverse functions throughout the body. In the brain and peripheral nervous system, NO displays many properties of a neurotransmitter. Probably has nitrosylase activity and mediates cysteine S-nitrosylation of cytoplasmic target proteins such SRR
- Specific Function
- arginine binding
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase 1
- Molecular Weight
- 160969.095 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22