NAV

1-[4-(hydroxymethyl)phenyl]guanidine

Identification

Generic Name
1-[4-(hydroxymethyl)phenyl]guanidine
DrugBank Accession Number
DB06900
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 165.1924
Monoisotopic: 165.090211989
Chemical Formula
C8H11N3O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProstasinNot 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

Adverse Effects
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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 benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzyl alcohols
Direct Parent
Benzyl alcohols
Alternative Parents
Guanidines / Propargyl-type 1,3-dipolar organic compounds / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Benzyl alcohol / Guanidine / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JAFHTIHHRCEJDS-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
IUPAC Name
N-[4-(hydroxymethyl)phenyl]guanidine
SMILES
NC(=N)NC1=CC=C(CO)C=C1

References

General References
Not Available
PubChem Compound
17975425
PubChem Substance
99443371
ChemSpider
16465530
ZINC
ZINC000015555321
PDBe Ligand
1JZ
PDB Entries
3fvf

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.858 mg/mLALOGPS
logP0.3ALOGPS
logP0.18Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)10.64Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area82.13 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity59.01 m3·mol-1Chemaxon
Polarizability17.56 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9154
Blood Brain Barrier+0.8731
Caco-2 permeable-0.5407
P-glycoprotein substrateNon-substrate0.7699
P-glycoprotein inhibitor INon-inhibitor0.9764
P-glycoprotein inhibitor IINon-inhibitor0.7623
Renal organic cation transporterNon-inhibitor0.6949
CYP450 2C9 substrateNon-substrate0.7806
CYP450 2D6 substrateNon-substrate0.6949
CYP450 3A4 substrateNon-substrate0.8464
CYP450 1A2 substrateNon-inhibitor0.8072
CYP450 2C9 inhibitorNon-inhibitor0.8706
CYP450 2D6 inhibitorNon-inhibitor0.8775
CYP450 2C19 inhibitorNon-inhibitor0.9044
CYP450 3A4 inhibitorNon-inhibitor0.8793
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9588
Ames testAMES toxic0.5728
CarcinogenicityNon-carcinogens0.6691
BiodegradationNot ready biodegradable0.8275
Rat acute toxicity2.2760 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9194
hERG inhibition (predictor II)Non-inhibitor0.9705
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-MSsplash10-00di-2900000000-3bb131118f34de0aed71
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-c93a26d12d6253e89dd9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-8900000000-3b3d21015cbfe5754b54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-571d00bc05d8de0ba2db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-df219d38b72c8a3cb9a1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-c514a34ce1a961373f7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-8900000000-001de497e1e5b82ccb64
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.54709
predicted
DeepCCS 1.0 (2019)
[M+H]+143.9599
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.45143
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prostasin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Possesses a trypsin-like cleavage specificity with a preference for poly-basic substrates. Stimulates epithelial sodium channel (ENaC) activity through activating cleavage of the gamma subunits (SC...
Gene Name
PRSS8
Uniprot ID
Q16651
Uniprot Name
Prostasin
Molecular Weight
36431.12 Da
References
  1. 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52