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

SMILES: O=C(NC1CCCCC1)NC1CCCCC1
InChI: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
InChIKey: ADFXKUOMJKEIND-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: Organic acids and derivatives
ClassyFire Class: Organic carbonic acids and derivatives
ClassyFire Subclass: Ureas
Synonymous chemical names:
nn-dicyclohexylurea
External chemical identifiers:
CID:CID_4277; ChEMBL:CHEMBL1458; ChEBI:CHEBI:93429; ZINC:ZINC000000157375; FDASRS:ZV7823VVIM; SureChEMBL:SCHEMBL2755; MolPort-001-018-066
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,3-Dicyclohexylurea
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 224.35
Log P RDKit 2.95
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 1
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.92
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1,3-Dicyclohexylurea
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 Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.74
1,3-Dicyclohexylurea
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.47
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
1,3-Dicyclohexylurea
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000317780COX5A794
ENSP00000292907COX7A1794
ENSP00000287490COX6A2794
ENSP00000282050ATP5A1794
ENSP00000262030ATP5B794
ENSP00000297564COX6C794
ENSP00000430269EPHX2779
ENSP00000349142ATP5C1794
ENSP00000354876MT-CO2794
ENSP00000354982MT-CO3794
ENSP00000365243COX4I2701
ENSP00000370414ATP5EP2741
ENSP00000417656COX7B741
ENSP00000258424COX5B794
ENSP00000320672COX6B2704
ENSP00000253452COX4I1794
ENSP00000354499MT-CO1794
ENSP00000246554COX6B1794
ENSP00000215375ATP5D794
ENSP00000247655COX7C794
ENSP00000243997ATP5E741
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.