NAV

Embutramide

Identification

Generic Name
Embutramide
DrugBank Accession Number
DB01487
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 293.4012
Monoisotopic: 293.199093735
Chemical Formula
C17H27NO3
Synonyms
  • Embutramid
  • Embutramide
External IDs
  • HOE 18 680
  • HOE-18-680
  • HOE-18680
  • T-61
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylpropanes
Direct Parent
Phenylpropanes
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / N-acyl amines / Secondary carboxylic acid amides / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Alcohol / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Ether / Fatty acyl / Fatty amide
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3P4TQG94T1
CAS number
15687-14-6
InChI Key
LMBMDLOSPKIWAP-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
IUPAC Name
N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide
SMILES
CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1

References

General References
Not Available
KEGG Drug
D03984
PubChem Compound
27453
PubChem Substance
46504563
ChemSpider
25547
RxNav
2464539
ChEMBL
CHEMBL2104668
ZINC
ZINC000002018676
Wikipedia
Embutramide

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0417 mg/mLALOGPS
logP2.98ALOGPS
logP2.39Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.63Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.56 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity84.42 m3·mol-1Chemaxon
Polarizability33.93 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9887
Blood Brain Barrier+0.9341
Caco-2 permeable-0.5171
P-glycoprotein substrateSubstrate0.7536
P-glycoprotein inhibitor INon-inhibitor0.8706
P-glycoprotein inhibitor IINon-inhibitor0.8522
Renal organic cation transporterNon-inhibitor0.7555
CYP450 2C9 substrateNon-substrate0.8225
CYP450 2D6 substrateNon-substrate0.546
CYP450 3A4 substrateSubstrate0.5628
CYP450 1A2 substrateNon-inhibitor0.5857
CYP450 2C9 inhibitorNon-inhibitor0.7367
CYP450 2D6 inhibitorInhibitor0.5935
CYP450 2C19 inhibitorNon-inhibitor0.717
CYP450 3A4 inhibitorNon-inhibitor0.6089
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6893
Ames testNon AMES toxic0.7319
CarcinogenicityNon-carcinogens0.8495
BiodegradationNot ready biodegradable0.9548
Rat acute toxicity2.2067 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9677
hERG inhibition (predictor II)Inhibitor0.5166
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uds-9820000000-c359abbb96a181157e29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0390000000-4914050115a43bcb61d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-8900000000-b5886f475165463810a6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1940000000-b2680a9cd9807df00c68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9400000000-5498ff4286951391371b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-114j-7910000000-695bca750248d6a28e10
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]-188.030432
predicted
DarkChem Lite v0.1.0
[M-H]-170.82462
predicted
DeepCCS 1.0 (2019)
[M+H]+186.790132
predicted
DarkChem Lite v0.1.0
[M+H]+173.1826
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.27574
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51