DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
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Identification
- Generic Name
- DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
- DrugBank Accession Number
- DB08501
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.2502
Monoisotopic: 218.126657074 - Chemical Formula
- C9H18N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UShiga-like toxin 1 subunit B Not Available Bacteriophage H30 - 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 carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Carbamate esters
- Alternative Parents
- Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- F54CSU6844
- CAS number
- Not Available
- InChI Key
- BWWHOVJFNMPUKF-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)
- IUPAC Name
- ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate
- SMILES
- CCOC(=O)NCCCNC(=O)OCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 295941
- PubChem Substance
- 99444972
- ChemSpider
- 261193
- ZINC
- ZINC000001648938
- PDBe Ligand
- S10
- PDB Entries
- 2c5c
Clinical Trials
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 3.99 mg/mL ALOGPS logP 0.34 ALOGPS logP 0.23 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 15.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 76.66 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 54.37 m3·mol-1 Chemaxon Polarizability 23.25 Å3 Chemaxon Number of Rings 0 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 + 0.9597 Blood Brain Barrier + 0.8072 Caco-2 permeable - 0.5778 P-glycoprotein substrate Non-substrate 0.6224 P-glycoprotein inhibitor I Non-inhibitor 0.6666 P-glycoprotein inhibitor II Non-inhibitor 0.6979 Renal organic cation transporter Non-inhibitor 0.9181 CYP450 2C9 substrate Non-substrate 0.8563 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Non-substrate 0.6837 CYP450 1A2 substrate Non-inhibitor 0.7656 CYP450 2C9 inhibitor Non-inhibitor 0.9111 CYP450 2D6 inhibitor Non-inhibitor 0.9033 CYP450 2C19 inhibitor Non-inhibitor 0.8634 CYP450 3A4 inhibitor Non-inhibitor 0.9373 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8754 Ames test Non AMES toxic 0.6298 Carcinogenicity Non-carcinogens 0.7621 Biodegradation Not ready biodegradable 0.526 Rat acute toxicity 1.8497 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9687 hERG inhibition (predictor II) Non-inhibitor 0.9045
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00b9-9800000000-95a3c9f7c3eb2ff30b38 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0950000000-d63231941e7f090402f3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-93dc9732a2eaaa9a72fe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gis-3900000000-fd2a7f287e4e82e6e91f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ba-9800000000-ace64f2cf58fdd0d3e7f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9200000000-e2312fde640887b21cb7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00ke-9200000000-9252e6236570621db051 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]- 156.748331 predictedDarkChem Lite v0.1.0 [M-H]- 144.46463 predictedDeepCCS 1.0 (2019) [M+H]+ 158.659831 predictedDarkChem Lite v0.1.0 [M+H]+ 147.36313 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.417431 predictedDarkChem Lite v0.1.0 [M+Na]+ 156.32033 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsShiga-like toxin 1 subunit B
- Kind
- Protein
- Organism
- Bacteriophage H30
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The B subunit is responsible for the binding of the holotoxin to specific receptors on the target cell surface, such as globotriaosylceramide (Gb3) in human intestinal microvilli.
- Gene Name
- stxB
- Uniprot ID
- P69178
- Uniprot Name
- Shiga-like toxin 1 subunit B
- Molecular Weight
- 9743.07 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]
Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52