Identification
- Generic Name
- 1-hydroxy-2-isopropylguanidine
- DrugBank Accession Number
- DB02143
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-hydroxy-2-isopropylguanidine (DB02143)
- Weight
- Average: 117.1496
Monoisotopic: 117.090211989 - Chemical Formula
- C4H11N3O
- Synonyms
- 1-hydroxy-2-propan-2-ylguanidine
- N-isopropyl-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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNitric oxide synthase, brain 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.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 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
- Carboximidamides / Organopnictogen compounds / Organic oxygen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Carboximidamide / Hydrocarbon derivative / Imine / N-hydroxyguanidine / Organic oxygen compound / Organopnictogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 478806-77-8
- InChI Key
- OITVEDMMUMUWTL-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)
- IUPAC Name
- (E)-N-hydroxy-N''-(propan-2-yl)guanidine
- SMILES
- CC(C)\N=C(/N)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447029
- PubChem Substance
- 46505994
- ChemSpider
- 394239
- ChEMBL
- CHEMBL72434
- ZINC
- ZINC000013535998
- PDBe Ligand
- IHG
- PDB Entries
- 1lzz
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 10.1 mg/mL ALOGPS logP -0.3 ALOGPS logP -0.18 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) 10.3 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 1 Chemaxon Refractivity 41.77 m3·mol-1 Chemaxon Polarizability 12.38 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 + 0.9067 Blood Brain Barrier + 0.8013 Caco-2 permeable - 0.6287 P-glycoprotein substrate Non-substrate 0.6925 P-glycoprotein inhibitor I Non-inhibitor 0.9303 P-glycoprotein inhibitor II Non-inhibitor 0.9717 Renal organic cation transporter Non-inhibitor 0.9016 CYP450 2C9 substrate Non-substrate 0.7563 CYP450 2D6 substrate Non-substrate 0.8028 CYP450 3A4 substrate Non-substrate 0.7217 CYP450 1A2 substrate Non-inhibitor 0.8519 CYP450 2C9 inhibitor Non-inhibitor 0.8899 CYP450 2D6 inhibitor Non-inhibitor 0.8234 CYP450 2C19 inhibitor Non-inhibitor 0.8293 CYP450 3A4 inhibitor Non-inhibitor 0.8671 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9593 Ames test AMES toxic 0.7434 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 0.972 Rat acute toxicity 2.3083 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9246 hERG inhibition (predictor II) Non-inhibitor 0.9556
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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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.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tetrahydrobiopterin binding
- Specific 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. P...
- Gene Name
- NOS1
- Uniprot ID
- P29475
- Uniprot Name
- Nitric oxide synthase, brain
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52