IMPPAT Phytochemical information: 
N-Methylputrescine

N-Methylputrescine
Summary

SMILES: CNCCCCN
InChI: InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3
InChIKey: RMIVMBYMDISYFZ-UHFFFAOYSA-N
DeepSMILES: CNCCCCN
Functional groups: CNC; CN
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:
n-methylputrescine
External chemical identifiers:
CID:CID_439791; ChEBI:CHEBI:17166; ZINC:ZINC000001529509; FDASRS:Y53JBS3498; SureChEMBL:SCHEMBL180051; MolPort-008-750-868
Chemical structure download


N-Methylputrescine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 102.18
Log P RDKit -0.06
Topological polar surface area (Å2) RDKit 38.05
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
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 0
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
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-Methylputrescine
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 2
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 0.488128


N-Methylputrescine
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 -7.23
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-Methylputrescine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000253799AOC2830
ENSP00000312326AOC3830
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.