Nicotinyl alcohol

Identification

Name
Nicotinyl alcohol
Accession Number
DB04145  (EXPT02720)
Type
Small Molecule
Groups
Experimental
Description

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

Structure
Thumb
Synonyms
  • 3-pyridinemethanol
  • beta-pyridylcarbinol
  • Nicotinic alcohol
  • Pyridylcarbinol
  • Pyridylmethanol
External IDs
NSC-526046 / NU-2121 / RO 1-5155
Categories
Not Available
UNII
9TF312056Y
CAS number
100-55-0
Weight
Average: 109.1259
Monoisotopic: 109.052763851
Chemical Formula
C6H7NO
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-ylmethanol
SMILES
OCC1=CC=CN=C1

Pharmacology

Indication
Not Available
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
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
7510
PubChem Substance
46507177
ChemSpider
7229
BindingDB
92860
ChEMBL
CHEMBL1235535
HET
PYF
Wikipedia
Nicotinyl_alcohol
PDB Entries
1r16

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 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/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 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
Pyridine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Aromatic alcohol / Primary alcohol / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:50