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:4277; ChEMBL:CHEMBL1458; 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 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 0.7436
1,3-Dicyclohexylurea
ADMET 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 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000215375ATP5D794
ENSP00000243997ATP5E741
ENSP00000246554COX6B1794
ENSP00000247655COX7C794
ENSP00000253452COX4I1794
ENSP00000258424COX5B794
ENSP00000262030ATP5B794
ENSP00000282050ATP5A1794
ENSP00000287490COX6A2794
ENSP00000292907COX7A1794
ENSP00000297564COX6C794
ENSP00000317780COX5A794
ENSP00000320672COX6B2704
ENSP00000349142ATP5C1794
ENSP00000354499MT-CO1794
ENSP00000354876MT-CO2794
ENSP00000354982MT-CO3794
ENSP00000365243COX4I2701
ENSP00000370414ATP5EP2741
ENSP00000417656COX7B741
ENSP00000430269EPHX2779
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.