NAV

N-Cyclohexyl-N'-Decylurea

Identification

Generic Name
N-Cyclohexyl-N'-Decylurea
DrugBank Accession Number
DB03677
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 282.4647
Monoisotopic: 282.26711372
Chemical Formula
C17H34N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic carbonic acids and derivatives
Sub Class
Ureas
Direct Parent
Ureas
Alternative Parents
Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Urea
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LPXYBLIRYGCMPQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)
IUPAC Name
1-cyclohexyl-3-decylurea
SMILES
CCCCCCCCCCNC(=O)NC1CCCCC1

References

General References
Not Available
PubChem Compound
4359
PubChem Substance
46505021
ChemSpider
4206
BindingDB
50143925
ChEMBL
CHEMBL67158
ZINC
ZINC000014880861
PDBe Ligand
CDU
PDB Entries
1ek2

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 Solubility0.00489 mg/mLALOGPS
logP5.76ALOGPS
logP4.87Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.55Chemaxon
pKa (Strongest Basic)-0.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area41.13 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity85.43 m3·mol-1Chemaxon
Polarizability37.02 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9916
Blood Brain Barrier+0.973
Caco-2 permeable+0.567
P-glycoprotein substrateSubstrate0.5972
P-glycoprotein inhibitor INon-inhibitor0.869
P-glycoprotein inhibitor IINon-inhibitor0.7201
Renal organic cation transporterNon-inhibitor0.7625
CYP450 2C9 substrateNon-substrate0.6809
CYP450 2D6 substrateNon-substrate0.6069
CYP450 3A4 substrateNon-substrate0.7357
CYP450 1A2 substrateNon-inhibitor0.7739
CYP450 2C9 inhibitorNon-inhibitor0.5957
CYP450 2D6 inhibitorNon-inhibitor0.8857
CYP450 2C19 inhibitorNon-inhibitor0.5858
CYP450 3A4 inhibitorNon-inhibitor0.838
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6147
Ames testNon AMES toxic0.876
CarcinogenicityNon-carcinogens0.8308
BiodegradationReady biodegradable0.5751
Rat acute toxicity1.8068 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.825
hERG inhibition (predictor II)Non-inhibitor0.8219
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-MSsplash10-004i-9860000000-1018dacbe038999817e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1690000000-08805bae94e391846f0f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0790000000-2a33ae174b881843f5c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-3900000000-07de17141ed67cd4523e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8j-9520000000-dfa62961871c71ed187d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9240000000-a95d81f77dd3ceacd980
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-41c4c8dfcd5df65ac4f5
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]-184.8799318
predicted
DarkChem Lite v0.1.0
[M-H]-174.83276
predicted
DeepCCS 1.0 (2019)
[M+H]+185.6524318
predicted
DarkChem Lite v0.1.0
[M+H]+177.54085
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.7181318
predicted
DarkChem Lite v0.1.0
[M+Na]+186.32182
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