DIETHYL PROPANE-1,3-DIYLBISCARBAMATE

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
TargetActionsOrganism
UShiga-like toxin 1 subunit BNot AvailableBacteriophage 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
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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 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
PubChem Compound
295941
PubChem Substance
99444972
ChemSpider
261193
ZINC
ZINC000001648938
PDBe Ligand
S10
PDB Entries
2c5c

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 Solubility3.99 mg/mLALOGPS
logP0.34ALOGPS
logP0.23Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area76.66 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity54.37 m3·mol-1Chemaxon
Polarizability23.25 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9597
Blood Brain Barrier+0.8072
Caco-2 permeable-0.5778
P-glycoprotein substrateNon-substrate0.6224
P-glycoprotein inhibitor INon-inhibitor0.6666
P-glycoprotein inhibitor IINon-inhibitor0.6979
Renal organic cation transporterNon-inhibitor0.9181
CYP450 2C9 substrateNon-substrate0.8563
CYP450 2D6 substrateNon-substrate0.8237
CYP450 3A4 substrateNon-substrate0.6837
CYP450 1A2 substrateNon-inhibitor0.7656
CYP450 2C9 inhibitorNon-inhibitor0.9111
CYP450 2D6 inhibitorNon-inhibitor0.9033
CYP450 2C19 inhibitorNon-inhibitor0.8634
CYP450 3A4 inhibitorNon-inhibitor0.9373
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8754
Ames testNon AMES toxic0.6298
CarcinogenicityNon-carcinogens0.7621
BiodegradationNot ready biodegradable0.526
Rat acute toxicity1.8497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9687
hERG inhibition (predictor II)Non-inhibitor0.9045
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-MSsplash10-00b9-9800000000-95a3c9f7c3eb2ff30b38
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0950000000-d63231941e7f090402f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-93dc9732a2eaaa9a72fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gis-3900000000-fd2a7f287e4e82e6e91f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-9800000000-ace64f2cf58fdd0d3e7f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9200000000-e2312fde640887b21cb7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ke-9200000000-9252e6236570621db051
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]-156.748331
predicted
DarkChem Lite v0.1.0
[M-H]-144.46463
predicted
DeepCCS 1.0 (2019)
[M+H]+158.659831
predicted
DarkChem Lite v0.1.0
[M+H]+147.36313
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.417431
predicted
DarkChem Lite v0.1.0
[M+Na]+156.32033
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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 September 15, 2010 21:32 / Updated at June 12, 2020 16:52