IMPPAT Phytochemical information: 
1-Acetyl-1,4-dihydropyridine

1-Acetyl-1,4-dihydropyridine
Summary

SMILES: CC(=O)N1C=CCC=C1
InChI: InChI=1S/C7H9NO/c1-7(9)8-5-3-2-4-6-8/h3-6H,2H2,1H3
InChIKey: YPZBIQKYSOYOGV-UHFFFAOYSA-N
DeepSMILES: CC=O)NC=CCC=C6
Scaffold Graph/Node/Bond level: C1=CNC=CC1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CC(=O)N1C=CCC=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Hydropyridines
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
1-acetyl-1,4-dihydropyridine
External chemical identifiers:
CID:CID_556800; SureChEMBL:SCHEMBL11492907
Chemical structure download


1-Acetyl-1,4-dihydropyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 123.16
Log P RDKit 1.27
Topological polar surface area (Å2) RDKit 20.31
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1-Acetyl-1,4-dihydropyridine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47


1-Acetyl-1,4-dihydropyridine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.64
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No