Carpropamide
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Identification
- Generic Name
- Carpropamide
- DrugBank Accession Number
- DB02946
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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)
- Affected organisms
- Not Available
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[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- 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
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
Property Value Source Water Solubility 0.000605 mg/mL ALOGPS logP 4.7 ALOGPS logP 5.76 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 4.22 Chemaxon pKa (Strongest Basic) 2.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 32.59 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 84.81 m3·mol-1 Chemaxon Polarizability 33.35 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9973 Blood Brain Barrier + 0.9962 Caco-2 permeable + 0.7057 P-glycoprotein substrate Non-substrate 0.7134 P-glycoprotein inhibitor I Non-inhibitor 0.8627 P-glycoprotein inhibitor II Non-inhibitor 0.9489 Renal organic cation transporter Non-inhibitor 0.9068 CYP450 2C9 substrate Non-substrate 0.8059 CYP450 2D6 substrate Non-substrate 0.8268 CYP450 3A4 substrate Substrate 0.5572 CYP450 1A2 substrate Inhibitor 0.527 CYP450 2C9 inhibitor Inhibitor 0.6134 CYP450 2D6 inhibitor Inhibitor 0.5958 CYP450 2C19 inhibitor Inhibitor 0.8073 CYP450 3A4 inhibitor Non-inhibitor 0.5689 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7492 Ames test Non AMES toxic 0.8761 Carcinogenicity Non-carcinogens 0.6253 Biodegradation Not ready biodegradable 0.9947 Rat acute toxicity 2.3081 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9925 hERG inhibition (predictor II) Non-inhibitor 0.8107
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-8942000000-4afa3dc4e7dfc405db12 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0309000000-2342a658acdb635f83ed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0910000000-ac6f1e5d28e0f4fd9e45 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff1-0694000000-2e6961463a7f394d65a0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-2922000000-a6d74c21887226b93ceb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0911000000-5d22957a2c560eab1bd6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d04e6943101b2d65c565 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 173.37196 predictedDeepCCS 1.0 (2019) [M+H]+ 175.76752 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.6874 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52