N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
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Identification
- Generic Name
- N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
- DrugBank Accession Number
- DB02880
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 338.172
Monoisotopic: 337.011369517 - Chemical Formula
- C15H13BrFNO2
- Synonyms
- Not Available
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 n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- N-benzylbenzamides
- Alternative Parents
- Salicylamides / 3-halobenzoic acids and derivatives / P-fluorophenols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Bromobenzenes / Fluorobenzenes / Aryl bromides / Aryl fluorides / Vinylogous acids show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 3-halobenzoic acid or derivatives / 4-fluorophenol / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl fluoride / Aryl halide / Benzoyl / Bromobenzene show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 163669-81-6
- InChI Key
- KFTNEILVDDUXGR-SECBINFHSA-N
- InChI
- InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
- IUPAC Name
- N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
- SMILES
- [H]N([C@H](C)C1=CC=C(Br)C=C1)C(=O)C1=C(O)C=CC(F)=C1
References
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 0.0106 mg/mL ALOGPS logP 4.56 ALOGPS logP 4.45 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 7.93 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 78.88 m3·mol-1 Chemaxon Polarizability 30.16 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.9668 Caco-2 permeable + 0.7092 P-glycoprotein substrate Non-substrate 0.7641 P-glycoprotein inhibitor I Non-inhibitor 0.8473 P-glycoprotein inhibitor II Non-inhibitor 0.9792 Renal organic cation transporter Non-inhibitor 0.88 CYP450 2C9 substrate Non-substrate 0.709 CYP450 2D6 substrate Non-substrate 0.7163 CYP450 3A4 substrate Non-substrate 0.5676 CYP450 1A2 substrate Inhibitor 0.7568 CYP450 2C9 inhibitor Inhibitor 0.5801 CYP450 2D6 inhibitor Non-inhibitor 0.6951 CYP450 2C19 inhibitor Non-inhibitor 0.6724 CYP450 3A4 inhibitor Non-inhibitor 0.6137 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6967 Ames test Non AMES toxic 0.8635 Carcinogenicity Non-carcinogens 0.7806 Biodegradation Not ready biodegradable 0.9866 Rat acute toxicity 2.8741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9796 hERG inhibition (predictor II) Non-inhibitor 0.7802
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001c-0901000000-5f73d4300bee747b0d97 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0904000000-51771f5f4e0c2ed9f072 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-1907000000-5894b3ebc1260b4a1395 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0905000000-8895b75ac156e178a0c4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gw0-0900000000-a718b0d386c5eeb02ca8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002g-9511000000-7069ae835c4b11b50fe4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxr-0900000000-d72a2749a6c805f2a2ea 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]- 167.94138 predictedDeepCCS 1.0 (2019) [M+H]+ 170.29938 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.15219 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52