IMPPAT Phytochemical information: 
1,3-Diphenylurea

1,3-Diphenylurea
Summary

SMILES: O=C(Nc1ccccc1)Nc1ccccc1
InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
DeepSMILES: O=CNcccccc6)))))))Ncccccc6
Scaffold Graph/Node/Bond level: O=C(Nc1ccccc1)Nc1ccccc1
Scaffold Graph/Node level: OC(NC1CCCCC1)NC1CCCCC1
Scaffold Graph level: CC(CC1CCCCC1)CC1CCCCC1
Functional groups: cNC(=O)Nc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
1,3-diphenylurea
External chemical identifiers:
CID:CID_7595; ChEMBL:CHEMBL354676; ChEBI:CHEBI:41320; ZINC:ZINC000012416741; FDASRS:94YD8RMX5B; SureChEMBL:SCHEMBL21313806; MolPort-000-393-991
Chemical structure download


1,3-Diphenylurea
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 212.25
Log P RDKit 3.33
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 13
Number of heavy atoms RDKit 16
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 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
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-Diphenylurea
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 0.787195


1,3-Diphenylurea
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 -6.48
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


1,3-Diphenylurea
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000430269EPHX2868
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.