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Nicotinyl alcohol

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Data Packages
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Identification

Generic Name
Nicotinyl alcohol
DrugBank Accession Number
DB04145
Background

A direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened gangrene. [PubChem]

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 109.1259
Monoisotopic: 109.052763851
Chemical Formula
C6H7NO
Synonyms
  • 3-pyridinemethanol
  • beta-pyridylcarbinol
  • Nicotinic alcohol
  • Nicotinyl alcohol
  • Pyridylcarbinol
  • Pyridylmethanol
External IDs
  • NSC-526046
  • NU-2121
  • RO 1-5155
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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.
DrugInteraction
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interactions in your software
IloprostIloprost may increase the hypotensive activities of Nicotinyl alcohol.
Isosorbide mononitrateNicotinyl alcohol may increase the vasodilatory activities of Isosorbide mononitrate.
Patent BlueThe therapeutic efficacy of Nicotinyl alcohol can be decreased when used in combination with Patent Blue.
Food Interactions
Not Available

Categories

ATC Codes
C10AD05 — Nicotinyl alcohol (pyridylcarbinol)C04AC02 — Nicotinyl alcohol (pyridylcarbinol)
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Not Available
Direct Parent
Pyridines and derivatives
Alternative Parents
Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9TF312056Y
CAS number
100-55-0
InChI Key
MVQVNTPHUGQQHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
IUPAC Name
(pyridin-3-yl)methanol
SMILES
OCC1=CC=CN=C1

References

General References
Not Available
PubChem Compound
7510
PubChem Substance
46507177
ChemSpider
7229
BindingDB
92860
RxNav
7414
ChEBI
45213
ChEMBL
CHEMBL1235535
ZINC
ZINC000000001799
PDBe Ligand
PYF
Wikipedia
Nicotinyl_alcohol
PDB Entries
1r16

Clinical Trials

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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 Solubility312.0 mg/mLALOGPS
logP-0.13ALOGPS
logP-0.012Chemaxon
logS0.46ALOGPS
pKa (Strongest Acidic)14.69Chemaxon
pKa (Strongest Basic)4.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area33.12 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity30.72 m3·mol-1Chemaxon
Polarizability11.23 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9732
Blood Brain Barrier+0.9822
Caco-2 permeable+0.8629
P-glycoprotein substrateNon-substrate0.8593
P-glycoprotein inhibitor INon-inhibitor0.9893
P-glycoprotein inhibitor IINon-inhibitor0.9903
Renal organic cation transporterNon-inhibitor0.7858
CYP450 2C9 substrateNon-substrate0.823
CYP450 2D6 substrateNon-substrate0.8634
CYP450 3A4 substrateNon-substrate0.8434
CYP450 1A2 substrateNon-inhibitor0.5693
CYP450 2C9 inhibitorNon-inhibitor0.6797
CYP450 2D6 inhibitorNon-inhibitor0.812
CYP450 2C19 inhibitorNon-inhibitor0.7052
CYP450 3A4 inhibitorNon-inhibitor0.7507
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8931
Ames testNon AMES toxic0.9088
CarcinogenicityNon-carcinogens0.8192
BiodegradationReady biodegradable0.9152
Rat acute toxicity1.5628 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8538
hERG inhibition (predictor II)Non-inhibitor0.9493
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-3eef0c3a03b27e17aac8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-f2e9b079554edb595506
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c3a115820bdf8ee6242d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-edbb4a32a1a5b01f104d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-3c63c16ccbb2d96d9dbf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-9000000000-cdded34781755373d288
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]-117.2248819
predicted
DarkChem Lite v0.1.0
[M-H]-117.3797819
predicted
DarkChem Lite v0.1.0
[M-H]-117.3908819
predicted
DarkChem Lite v0.1.0
[M-H]-120.01365
predicted
DeepCCS 1.0 (2019)
[M+H]+117.8838819
predicted
DarkChem Lite v0.1.0
[M+H]+117.9992819
predicted
DarkChem Lite v0.1.0
[M+H]+118.0825819
predicted
DarkChem Lite v0.1.0
[M+H]+122.68378
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.4771819
predicted
DarkChem Lite v0.1.0
[M+Na]+117.4637819
predicted
DarkChem Lite v0.1.0
[M+Na]+117.4530819
predicted
DarkChem Lite v0.1.0
[M+Na]+131.10371
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51