IMPPAT Phytochemical information: 
1,3-Dibenzylurea
1,3-Dibenzylurea
Summary

SMILES: O=C(NCc1ccccc1)NCc1ccccc1
InChI: InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
InChIKey: KATOLVAXCGIBLO-UHFFFAOYSA-N
DeepSMILES: O=CNCcccccc6))))))))NCcccccc6
Scaffold Graph/Node/Bond level: O=C(NCc1ccccc1)NCc1ccccc1
Scaffold Graph/Node level: OC(NCC1CCCCC1)NCC1CCCCC1
Scaffold Graph level: CC(CCC1CCCCC1)CCC1CCCCC1
Functional groups: CNC(=O)NC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
NP Classifier Superclass: Pseudoalkaloids|Small peptides
NP Classifier Class: Dipeptides|Phenylalanine-derived alkaloids
Synonymous chemical names:
sym.dibenzylurea, n,n’-dibenzyl urea, n,n'-dibenzyl urea, 1,3-dibenzylurea
External chemical identifiers:
CID:CID_72889; ChEMBL:CHEMBL504463; ZINC:ZINC000000084096; SureChEMBL:SCHEMBL714625; MolPort-000-421-383
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,3-Dibenzylurea
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 240.31
Log P RDKit 2.69
Topological polar surface area (Å2) RDKit 41.13
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
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 13
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.13
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 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2
1,3-Dibenzylurea
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 0
Ghose filter RDKit Passed
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 0.847236
1,3-Dibenzylurea
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No