Embutramide

Identification

Name
Embutramide
Accession Number
DB01487  (DB11402)
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
  • Embutramid
External IDs
HOE 18 680 / HOE-18-680 / HOE-18680 / T-61
Categories
UNII
3P4TQG94T1
CAS number
15687-14-6
Weight
Average: 293.4012
Monoisotopic: 293.199093735
Chemical Formula
C17H27NO3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D03984
PubChem Compound
27453
PubChem Substance
46504563
ChemSpider
25547
ChEMBL
CHEMBL2104668
Wikipedia
Embutramide

Clinical Trials

Clinical Trials
Not Available

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)-0.062ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Phenylpropane / Phenoxy compound / Anisole / Methoxybenzene / Phenol ether / Alkyl aryl ether / Fatty amide / N-acyl-amine / Fatty acyl / Carboxamide group
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:02