IMPPAT Phytochemical information: 
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
Summary

SMILES: O=C(Nc1ccccc1)NCCCNCc1cc(Cl)cc(c1)Cl
InChI: InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23)
InChIKey: FFIHIYODYIKHMJ-UHFFFAOYSA-N
DeepSMILES: O=CNcccccc6)))))))NCCCNCcccCl)ccc6)Cl
Scaffold Graph/Node/Bond level: O=C(NCCCNCc1ccccc1)Nc1ccccc1
Scaffold Graph/Node level: OC(NCCCNCC1CCCCC1)NC1CCCCC1
Scaffold Graph level: CC(CCCCCCC1CCCCC1)CC1CCCCC1
Functional groups: cNC(=O)NC; CNC; cCl
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: N-phenylureas
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
c13
External chemical identifiers:
CID:CID_57339424; ChEMBL:CHEMBL2159512; ZINC:ZINC000095572027
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 352.27
Log P RDKit 4.29
Topological polar surface area (Å2) RDKit 53.16
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 3
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 4
Shape complexity RDKit 0.24
Number of rotatable bonds RDKit 7
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-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.65
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.89
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 Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000282276MARS2752
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.