IMPPAT Phytochemical information: 
1-Formylpiperazine

1-Formylpiperazine
Summary

SMILES: O=CN1CCNCC1
InChI: InChI=1S/C5H10N2O/c8-5-7-3-1-6-2-4-7/h5-6H,1-4H2
InChIKey: MSSDTZLYNMFTKN-UHFFFAOYSA-N
DeepSMILES: O=CNCCNCC6
Scaffold Graph/Node/Bond level: C1CNCCN1
Scaffold Graph/Node level: C1CNCCN1
Scaffold Graph level: C1CCCCC1
Functional groups: CN(C=O)C; CNC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazinanes
ClassyFire Subclass: Piperazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
Synonymous chemical names:
1-piperazinecarboxaldehyde
External chemical identifiers:
CID:CID_82191; ChEBI:CHEBI:151031; ZINC:ZINC000000155418; SureChEMBL:SCHEMBL8467; MolPort-001-768-828
Chemical structure download


1-Formylpiperazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 114.15
Log P RDKit -0.95
Topological polar surface area (Å2) RDKit 32.34
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
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 1
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.8
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 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1-Formylpiperazine
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.445582


1-Formylpiperazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.65
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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