IMPPAT Phytochemical information: 
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
Summary

SMILES: NCCCNCCCNCCCN
InChI: InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
InChIKey: ZAXCZCOUDLENMH-UHFFFAOYSA-N
DeepSMILES: NCCCNCCCNCCCN
Functional groups: CN; CNC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Amines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Polyamines
Synonymous chemical names:
norspermine
External chemical identifiers:
CID:CID_78350; ChEMBL:CHEMBL91193; ChEBI:CHEBI:45718; ZINC:ZINC000001656877; SureChEMBL:SCHEMBL181589; MolPort-002-498-922
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 188.32
Log P RDKit -0.75
Topological polar surface area (Å2) RDKit 76.1
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 13
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 4
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 0
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 1
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
Drug-likeness properties
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 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.340414
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
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 High
Log Kp (Skin permeation, cm/s) SwissADME -8.47
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
N,N'-Bis(3-aminopropyl)-1,3-propanediamine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000307252SMOX900
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.