Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-Cyclohexyl-N'-Decylurea
- DrugBank Accession Number
- DB03677
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Cyclohexyl-N'-Decylurea (DB03677)
- Weight
- Average: 282.4647
Monoisotopic: 282.26711372 - Chemical Formula
- C17H34N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ABifunctional epoxide hydrolase 2 inhibitorHumans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 4359
- PubChem Substance
- 46505021
- ChemSpider
- 4206
- BindingDB
- 50143925
- ChEMBL
- CHEMBL67158
- ZINC
- ZINC000014880861
- PDBe Ligand
- CDU
- PDB Entries
- 1ek2
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.00489 mg/mL ALOGPS logP 5.76 ALOGPS logP 4.87 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 15.55 Chemaxon pKa (Strongest Basic) -0.62 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.13 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 85.43 m3·mol-1 Chemaxon Polarizability 37.02 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9916 Blood Brain Barrier + 0.973 Caco-2 permeable + 0.567 P-glycoprotein substrate Substrate 0.5972 P-glycoprotein inhibitor I Non-inhibitor 0.869 P-glycoprotein inhibitor II Non-inhibitor 0.7201 Renal organic cation transporter Non-inhibitor 0.7625 CYP450 2C9 substrate Non-substrate 0.6809 CYP450 2D6 substrate Non-substrate 0.6069 CYP450 3A4 substrate Non-substrate 0.7357 CYP450 1A2 substrate Non-inhibitor 0.7739 CYP450 2C9 inhibitor Non-inhibitor 0.5957 CYP450 2D6 inhibitor Non-inhibitor 0.8857 CYP450 2C19 inhibitor Non-inhibitor 0.5858 CYP450 3A4 inhibitor Non-inhibitor 0.838 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6147 Ames test Non AMES toxic 0.876 Carcinogenicity Non-carcinogens 0.8308 Biodegradation Ready biodegradable 0.5751 Rat acute toxicity 1.8068 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.825 hERG inhibition (predictor II) Non-inhibitor 0.8219
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-9860000000-1018dacbe038999817e0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1690000000-08805bae94e391846f0f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0790000000-2a33ae174b881843f5c1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-3900000000-07de17141ed67cd4523e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f8j-9520000000-dfa62961871c71ed187d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9240000000-a95d81f77dd3ceacd980 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9400000000-41c4c8dfcd5df65ac4f5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.8799318 predictedDarkChem Lite v0.1.0 [M-H]- 174.83276 predictedDeepCCS 1.0 (2019) [M+H]+ 185.6524318 predictedDarkChem Lite v0.1.0 [M+H]+ 177.54085 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.7181318 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.32182 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Bifunctional enzyme (PubMed:12574510). The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides (PubMed:12574510, PubMed:12869654, PubMed:22798687). Plays a role in xenobiotic metabolism by degrading potentially toxic epoxides (By similarity). Also determines steady-state levels of physiological mediators (PubMed:12574510, PubMed:12869654, PubMed:21217101, PubMed:22798687)
- Specific Function
- 10-hydroxy-9-(phosphonooxy)octadecanoate phosphatase activity
- Gene Name
- EPHX2
- Uniprot ID
- P34913
- Uniprot Name
- Bifunctional epoxide hydrolase 2
- Molecular Weight
- 62615.22 Da
References
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22