N-Isopropyl-N'-Hydroxyguanidine

Identification

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Name
N-Isopropyl-N'-Hydroxyguanidine
Accession Number
DB02143  (EXPT01853)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 117.1496
Monoisotopic: 117.090211989
Chemical Formula
C4H11N3O
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
1-hydroxy-3-(propan-2-yl)guanidine
SMILES
CC(C)NC(=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
447029
PubChem Substance
46505994
ChemSpider
394239
ChEMBL
CHEMBL72434
HET
IHG
PDB Entries
1lzz

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 Solubility4.64 mg/mLALOGPS
logP-0.48ALOGPS
logP-0.12ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area68.14 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.06 m3·mol-1ChemAxon
Polarizability12.28 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9067
Blood Brain Barrier+0.8013
Caco-2 permeable-0.6287
P-glycoprotein substrateNon-substrate0.6925
P-glycoprotein inhibitor INon-inhibitor0.9303
P-glycoprotein inhibitor IINon-inhibitor0.9717
Renal organic cation transporterNon-inhibitor0.9016
CYP450 2C9 substrateNon-substrate0.7563
CYP450 2D6 substrateNon-substrate0.8028
CYP450 3A4 substrateNon-substrate0.7217
CYP450 1A2 substrateNon-inhibitor0.8519
CYP450 2C9 inhibitorNon-inhibitor0.8899
CYP450 2D6 inhibitorNon-inhibitor0.8234
CYP450 2C19 inhibitorNon-inhibitor0.8293
CYP450 3A4 inhibitorNon-inhibitor0.8671
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9593
Ames testAMES toxic0.7434
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.972
Rat acute toxicity2.3083 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9246
hERG inhibition (predictor II)Non-inhibitor0.9556
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
Carboximidamides / Organopnictogen compounds / Organic oxygen compounds / Imines / Hydrocarbon derivatives
Substituents
N-hydroxyguanidine / Carboximidamide / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Imine / 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 05:29