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Nicotinyl Alcohol - Compound Summary (CID 7510)

Alcohol analog of NICOTINIC ACID which is a direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened GANGRENE.


Drug and Chemical Information: (Total:1)         

Pharmacological Action

Vasodilator Agents - Drugs used to cause dilation of the blood vessels.


  Pharmacological Classification
Chemical Actions and Uses
      Pharmacologic Actions
            Therapeutic Uses
                  Cardiovascular Agents
                        Vasodilator Agents


  Chemical Classification
Heterocyclic Compounds
      Heterocyclic Compounds, 1-Ring
            Pyridines
                  Nicotinyl Alcohol


Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


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BioActivity Results:
Tested in BioAssays: All: 26   Active: 1   Inactive: 25
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1195 Source: EPA DSSTox
DSSTox (FDAMDD) FDA Maximum (Recommended) Daily Dose Database

AID: 1532 Source: PCMD
Rml C and D inhibition 384-well mixture HTS

AID: 1511 Source: Johns Hopkins Ion Channel Center
Primary cell-based high-throughput screening assay for identification of compounds that protect hERG from block by proarrhythmic agents

AID: 1479 Source: NCGC
Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2

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Depositor-Supplied Synonyms: (Total: 70)
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Properties Computed from Structure:
Molecular Weight109.12588 [g/mol]
Molecular FormulaC6H7NO
XLogP30
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count1
Exact Mass109.052764
MonoIsotopic Mass109.052764
Topological Polar Surface Area33.1
Heavy Atom Count8
Formal Charge0
Complexity65.5
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: pyridin-3-ylmethanol
Canonical SMILES: C1=CC(=CN=C1)CO
InChI: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
InChIKey: MVQVNTPHUGQQHK-UHFFFAOYSA-N


Compound Information:
CID 7510   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 2 Links

Similar Compounds: 222 Links
Similar Conformers: 1315 Links    View Conformers


Substance Information:
Substances:
    All: 123 Links
    Same structure: 32 Links
    Mixture: 91 Links

Category: [for same structure substances]
Biological Properties: 6 Links
   DiscoveryGate ( 1 )
SID 8155085 - External ID: 7510
   DTP/NCI ( 1 )
SID 482193 - External ID: 526046
   LeadScope ( 2 )
SID 50032629 - External ID: LS-131670
SID 50032669 - External ID: LS-131710
   NextBio ( 1 )
SID 50423136 - External ID: 7510
   NIAID ( 1 )
SID 798642 - External ID: 160252

Chemical Reactions: 1 Link
   ChemSynthesis ( 1 )
SID 56288596 - External ID: 18620

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15321173 - External ID: 00057240

Metabolic Pathways: 1 Link
   KEGG ( 1 )
SID 47206882 - External ID: D05158

NIH Molecular Libraries: 3 Links
   NCGC ( 3 )
SID 29215332 - External ID: NCGC00159400-02
SID 29215333 - External ID: NCGC00159400-03
SID 50109851 - External ID: NCGC00159400-04

NIH Substance Repository: 2 Links
   MLSMR ( 2 )
SID 8139896 - External ID: MLS000028906
SID 49681805 - External ID: MLS001424215

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3134344 - External ID: HaFH@JAIYUnh@@@@
   ChemSynthesis ( 1 )
SID 56288596 - External ID: 18620
   NIST ( 1 )
SID 10388647 - External ID: 4213744452
   NIST Chemistry WebBook ( 1 )
SID 10502153 - External ID: 4213744452
   NMRShiftDB ( 1 )
SID 839387 - External ID: 20027618

Protein 3D Structures: 1 Link
   SMID ( 1 )
SID 7890140 - External ID: PYF

Substance Vendors: 10 Links
   Ambinter ( 1 )
SID 48436075 - External ID: SBB004344
   ChemExper Chemical Directory ( 1 )
SID 3134344 - External ID: HaFH@JAIYUnh@@@@
   ChemSpider ( 4 )
SID 36179789 - External ID: 14002446
SID 36674726 - External ID: 15660011
SID 41513296 - External ID: 16078322
SID 29226343 - External ID: 7229
   ChemSynthesis ( 1 )
SID 56288596 - External ID: 18620
   R&D Chemicals ( 1 )
SID 29196911 - External ID: FS011361
   Sigma-Aldrich ( 1 )
SID 24898789 - External ID: P66807_ALDRICH
   ZINC ( 1 )
SID 12016123 - External ID: ZINC00001799

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 4408488 - External ID: 4727110
   ZINC ( 1 )
SID 12016123 - External ID: ZINC00001799

Toxicology: 2 Links
   ChemIDplus ( 1 )
SID 150587 - External ID: 000100550
   EPA DSSTox ( 1 )
SID 48416326 - External ID: 23367

     

2D

3D

Compound ID7510
Molecular Weight109.12588 [g/mol]
Molecular FormulaC6H7NO
XLogP30
H-Bond Donor1
H-Bond Acceptor2


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