Carpropamide

Identification

Name
Carpropamide
Accession Number
DB02946
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 334.669
Monoisotopic: 333.045397324
Chemical Formula
C15H18Cl3NO
Synonyms
  • (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
External IDs
  • KTU-3616B

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Chlorobenzenes
Alternative Parents
Fatty amides / Cyclopropanecarboxylic acids and derivatives / Aryl chlorides / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
show 1 more
Substituents
Alkyl chloride / Alkyl halide / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Cyclopropanecarboxylic acid or derivatives
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monochlorobenzenes, carpropamid (CHEBI:47351)

Chemical Identifiers

UNII
4748U7LZ6E
CAS number
127640-90-8
InChI Key
RXDMAYSSBPYBFW-RULNRJAQSA-N
InChI
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1
IUPAC Name
(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboximidic acid
SMILES
CC[[email protected]]1([[email protected]@H](C)C1(Cl)Cl)C(=O)N[[email protected]](C)C1=CC=C(Cl)C=C1

References

General References
Not Available
PubChem Compound
449402
PubChem Substance
46506384
ChemSpider
395947
BindingDB
50086741
ChEBI
47351
ChEMBL
CHEMBL147792
ZINC
ZINC000006424732
PDBe Ligand
CRP
PDB Entries
2std / 7std

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 Solubility0.000605 mg/mLALOGPS
logP4.7ALOGPS
logP5.76ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)2.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity84.81 m3·mol-1ChemAxon
Polarizability33.35 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9962
Caco-2 permeable+0.7057
P-glycoprotein substrateNon-substrate0.7134
P-glycoprotein inhibitor INon-inhibitor0.8627
P-glycoprotein inhibitor IINon-inhibitor0.9489
Renal organic cation transporterNon-inhibitor0.9068
CYP450 2C9 substrateNon-substrate0.8059
CYP450 2D6 substrateNon-substrate0.8268
CYP450 3A4 substrateSubstrate0.5572
CYP450 1A2 substrateInhibitor0.527
CYP450 2C9 inhibitorInhibitor0.6134
CYP450 2D6 inhibitorInhibitor0.5958
CYP450 2C19 inhibitorInhibitor0.8073
CYP450 3A4 inhibitorNon-inhibitor0.5689
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7492
Ames testNon AMES toxic0.8761
CarcinogenicityNon-carcinogens0.6253
BiodegradationNot ready biodegradable0.9947
Rat acute toxicity2.3081 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9925
hERG inhibition (predictor II)Non-inhibitor0.8107
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-MSNot Available
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

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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