N-Butyl-N'-Hydroxyguanidine

Identification

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Name
N-Butyl-N'-Hydroxyguanidine
Accession Number
DB02727  (EXPT00698)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 131.1762
Monoisotopic: 131.105862053
Chemical Formula
C5H13N3O
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
3-butyl-1-hydroxyguanidine
SMILES
CCCCNC(=N)NO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNitric oxide synthase, brainNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447030
PubChem Substance
46505170
ChemSpider
394240
ChEMBL
CHEMBL308745
HET
BHH
PDB Entries
1m00

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility2.9 mg/mLALOGPS
logP-0.08ALOGPS
logP0.43ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)10.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area68.14 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.76 m3·mol-1ChemAxon
Polarizability14.61 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9793
Blood Brain Barrier+0.8519
Caco-2 permeable-0.5779
P-glycoprotein substrateSubstrate0.6384
P-glycoprotein inhibitor INon-inhibitor0.8939
P-glycoprotein inhibitor IINon-inhibitor0.8478
Renal organic cation transporterNon-inhibitor0.7611
CYP450 2C9 substrateNon-substrate0.7136
CYP450 2D6 substrateNon-substrate0.7078
CYP450 3A4 substrateNon-substrate0.7474
CYP450 1A2 substrateNon-inhibitor0.8074
CYP450 2C9 inhibitorNon-inhibitor0.7369
CYP450 2D6 inhibitorNon-inhibitor0.7194
CYP450 2C19 inhibitorNon-inhibitor0.6804
CYP450 3A4 inhibitorNon-inhibitor0.8922
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9136
Ames testAMES toxic0.6662
CarcinogenicityNon-carcinogens0.5689
BiodegradationNot ready biodegradable0.8034
Rat acute toxicity2.4348 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7591
hERG inhibition (predictor II)Non-inhibitor0.911
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-hydroxyguanidine / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidamide / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:38