NAV

N-Cyclohexyl-N'-(Propyl)Phenyl Urea

Identification

Generic Name
N-Cyclohexyl-N'-(Propyl)Phenyl Urea
DrugBank Accession Number
DB04213
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 260.3746
Monoisotopic: 260.1888634
Chemical Formula
C16H24N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBifunctional epoxide hydrolase 2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Ureas / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HBTZVNKXMFGOOJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
IUPAC Name
1-cyclohexyl-3-(3-phenylpropyl)urea
SMILES
O=C(NCCCC1=CC=CC=C1)NC1CCCCC1

References

General References
Not Available
PubChem Compound
4358
PubChem Substance
46506245
ChemSpider
4205
BindingDB
129287
ChEMBL
CHEMBL1231909
ZINC
ZINC000002047156
PDBe Ligand
CPU
PDB Entries
1cr6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0242 mg/mLALOGPS
logP3.37ALOGPS
logP3.34Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.47Chemaxon
pKa (Strongest Basic)-0.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.13 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity77.92 m3·mol-1Chemaxon
Polarizability31.15 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9724
Blood Brain Barrier+0.9747
Caco-2 permeable+0.5407
P-glycoprotein substrateSubstrate0.5114
P-glycoprotein inhibitor INon-inhibitor0.7968
P-glycoprotein inhibitor IINon-inhibitor0.5752
Renal organic cation transporterNon-inhibitor0.5821
CYP450 2C9 substrateNon-substrate0.6453
CYP450 2D6 substrateNon-substrate0.5996
CYP450 3A4 substrateNon-substrate0.7234
CYP450 1A2 substrateNon-inhibitor0.6209
CYP450 2C9 inhibitorInhibitor0.611
CYP450 2D6 inhibitorNon-inhibitor0.8799
CYP450 2C19 inhibitorInhibitor0.7059
CYP450 3A4 inhibitorNon-inhibitor0.5422
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7408
Ames testNon AMES toxic0.7487
CarcinogenicityNon-carcinogens0.8972
BiodegradationNot ready biodegradable0.6477
Rat acute toxicity1.7973 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7295
hERG inhibition (predictor II)Non-inhibitor0.6382
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0694-5940000000-d33da3c8b16f0605c6de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yi-1950000000-00fa7d2c30e238aba35e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0970000000-376a9745547946f450cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015c-3900000000-b11a06ec0fda8c6e33b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-4900000000-80be76e2e43d41eefe62
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9110000000-0521dd466af0ab86bb8a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9110000000-32a4f3fc5aa6c280624c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.96729
predicted
DeepCCS 1.0 (2019)
[M+H]+165.32529
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.727
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Bifunctional epoxide hydrolase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Toxic substance binding
Specific Function
Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potenti...
Gene Name
EPHX2
Uniprot ID
P34913
Uniprot Name
Bifunctional epoxide hydrolase 2
Molecular Weight
62615.22 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52