IMPPAT Phytochemical information: 
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
Summary

SMILES: C/C=C\C1=NCCCC1
InChI: InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2-
InChIKey: SOEACRLLVZHBKW-DJWKRKHSSA-N
DeepSMILES: C/C=C\C=NCCCC6
Scaffold Graph/Node/Bond level: C1=NCCCC1
Scaffold Graph/Node level: C1CCNCC1
Scaffold Graph level: C1CCCCC1
Functional groups: C/C=C\C(=NC)C
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:
2-(l-propenyl)-delta-piperidine-[2,3,4,5-tetrahydro-6-(1-propenyl)]-pyridine, [2,3,4,5-tetrahydro-6(1-propenyl)]-pyridine
External chemical identifiers:
CID:CID_56972723
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 123.2
Log P RDKit 2.19
Topological polar surface area (Å2) RDKit 12.36
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 1
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 3
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 1
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
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
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 1
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 0.51
6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine
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 -6.21
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