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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235535
CHEMBL1235535
Compound Name NICOTINYL ALCOHOL
ChEMBL Synonyms NICOTINYL ALCOHOL (PYRIDYLCARBINOL) | RO 1-5155 | NICOTINYL ALCOHOL TARTRATE | NU-2121 | PYRIDYLCARBINOL | RONIACOL | NICOTINYL ALCOHOL | NICOTINYL TARTRATE | PYRIDYLMETHANOL
Max Phase 0
Trade Names
Molecular Formula C6H7NO

Additional synonyms for CHEMBL1235535 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1cccnc1
Standard InChI InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
Standard InChI Key MVQVNTPHUGQQHK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1235535

Molecule Features

CHEMBL1235535 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov NICOTINYL ALCOHOL
The Cochrane Collaboration NICOTINYL ALCOHOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
109.1 109.0528 0.57 1 33.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.68 4.74 .08 .07 1 8 0.57

Structural Alerts

There are no structural alerts for CHEMBL1235535

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AC - Nicotinic acid and derivatives
C04AC02 - nicotinyl alcohol (pyridylcarbinol)

C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD05 - nicotinyl alcohol (pyridylcarbinol)

ChemSpider ChemSpider:MVQVNTPHUGQQHK-UHFFFAOYSA-N
PubChem SID: 144211156 SID: 170466803 SID: 29215333

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235535



ACToR 100-55-0
BindingDB 92860
Brenda 163988 12677 107141 15539 12358 164662 98204 175924
ChemicalBook CB6384809
DrugBank DB04145
DrugCentral 1921
eMolecules 521080
EPA CompTox Dashboard DTXSID6023367
FDA SRS 9TF312056Y
IBM Patent System F6C6FA2880E9E4630E37C0FFF23A19D5
LINCS LSM-37188
Mcule MCULE-4350730997
MolPort MolPort-000-142-277
NIH Clinical Collection SAM001246894
Nikkaji J4.983B
NMRShiftDB 20027618
PDBe PYF
PubChem 7510
PubChem: Thomson Pharma 15321173
SureChEMBL SCHEMBL16266
ZINC ZINC000000001799

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MVQVNTPHUGQQHK-UHFFFAOYSA-N spacer
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