NAV

2,2-Dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide

Identification

Generic Name
2,2-Dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide
DrugBank Accession Number
DB04458
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 413.15
Monoisotopic: 410.946218
Chemical Formula
C14H16BrCl2NO2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VMASMYSTIDDLTO-GQIKNNMKSA-N
InChI
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8?,9-,13-,21+/m1/s1
IUPAC Name
(1R,3R)-N-[1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide
SMILES
CC(NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)C1=CC=C(Br)C=C1

References

General References
Not Available
PubChem Compound
9543529
PubChem Substance
46506483
PDBe Ligand
MS2
PDB Entries
6std

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 Solubility0.0677 mg/mLALOGPS
logP3.61ALOGPS
logP3.18Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.97Chemaxon
pKa (Strongest Basic)-5.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.17 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity91.42 m3·mol-1Chemaxon
Polarizability35.91 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9873
Blood Brain Barrier+0.9738
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.9088
P-glycoprotein inhibitor INon-inhibitor0.8709
P-glycoprotein inhibitor IINon-inhibitor0.989
Renal organic cation transporterNon-inhibitor0.9049
CYP450 2C9 substrateNon-substrate0.7611
CYP450 2D6 substrateNon-substrate0.8066
CYP450 3A4 substrateSubstrate0.5295
CYP450 1A2 substrateNon-inhibitor0.5861
CYP450 2C9 inhibitorNon-inhibitor0.5571
CYP450 2D6 inhibitorNon-inhibitor0.884
CYP450 2C19 inhibitorInhibitor0.5851
CYP450 3A4 inhibitorInhibitor0.5803
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5759
Ames testNon AMES toxic0.7094
CarcinogenicityNon-carcinogens0.5646
BiodegradationNot ready biodegradable0.9895
Rat acute toxicity2.1869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.9272
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/MSsplash10-01ox-0009700000-34f217d9e14e4ad02db8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0910100000-d61f2209208498eb502b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-5869800000-37ed3c6b9503003a2e05
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-7902100000-71cb97e59e5330b4b13e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxr-1900000000-c50eac5fd3869ff4ec95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9000000000-b52d6c710ea7aa222afe
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52