Details of the Drug

General Information of Drug (ID: DMO7M2N)

Drug Name
Nicotinyl alcohol
Synonyms
Nicotinic alcohol; Nicotinyl alcohol; NU-2121; Niltuvin (free base); Pyridine-3-carbinol; Pyridine-3-methanol; Pyridyl-3-carbinol; Pyridyl-3-methanol; Pyridylcarbinol; Pyridylmethanol; Ro-1-5155; Roniacol; beta-Picolyl alcohol; beta-Pyridinecarbinol; beta-Pyridylcarbinol; pyridin-3-ylmethanol; (Pyridin-3-yl)methanol; .beta.-Pyridylcarbinol; 100-55-0; 3-(Hydroxymethyl)pyridine; 3-Hydroxymethylpyridine; 3-PYRIDINEMETHANOL; 3-PYRIDINYLCARBINOL; 3-Picolyl alcohol; 3-Pyridinylmethanol; 3-Pyridylcarbinol; 3-Pyridylmethanol
ATC Code
C04AC02: Nicotinyl alcohol
C04AC: Nicotinic acid and derivatives
C04A: PERIPHERAL VASODILATORS
C04: PERIPHERAL VASODILATORS
C: CARDIOVASCULAR SYSTEM
C04AC02: Nicotinyl alcohol
C04AC: Nicotinic acid and derivatives
C04A: PERIPHERAL VASODILATORS
C04: PERIPHERAL VASODILATORS
C: CARDIOVASCULAR SYSTEM
C10AD05: Nicotinyl alcohol
C10AD: Nicotinic acid and derivatives
C10A: LIPID MODIFYING AGENTS, PLAIN
C10: LIPID MODIFYING AGENTS
C: CARDIOVASCULAR SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 109.13
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H7NO
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
Cross-matching ID
PubChem CID
7510
ChEBI ID
CHEMBL45213
CAS Number
100-55-0
UNII
9TF312056Y
DrugBank ID
DB04145
INTEDE ID
DR1151
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2A6 (CYP2A6)
Main DME 		DEJVYAZ CP2A6_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Stability of the nicotine metabolite ratio in ad libitum and reducing smokers. Cancer Epidemiol Biomarkers Prev. 2008 Jun;17(6):1396-400.