4-Fluorobenzylamine
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Identification
- Generic Name
- 4-Fluorobenzylamine
- DrugBank Accession Number
- DB03243
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 126.1515
Monoisotopic: 126.071902498 - Chemical Formula
- C7H9FN
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylmethylamines
- Direct Parent
- Phenylmethylamines
- Alternative Parents
- Benzylamines / Fluorobenzenes / Aralkylamines / Aryl fluorides / Organopnictogen compounds / Organofluorides / Monoalkylamines / Hydrocarbon derivatives / Organic cations
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzylamine / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic cation
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IIFVWLUQBAIPMJ-UHFFFAOYSA-O
- InChI
- InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1
- IUPAC Name
- (4-fluorophenyl)methanaminium
- SMILES
- [NH3+]CC1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448749
- PubChem Substance
- 46509155
- ChemSpider
- 395455
- ChEMBL
- CHEMBL1232666
- PDBe Ligand
- FBA
- PDB Entries
- 1tnh
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 0.184 mg/mL ALOGPS logP -1.6 ALOGPS logP 1.24 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) 9.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 27.64 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 46.04 m3·mol-1 Chemaxon Polarizability 12.74 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9142 Blood Brain Barrier + 0.9821 Caco-2 permeable + 0.7951 P-glycoprotein substrate Non-substrate 0.8195 P-glycoprotein inhibitor I Non-inhibitor 0.9453 P-glycoprotein inhibitor II Non-inhibitor 0.9141 Renal organic cation transporter Non-inhibitor 0.7084 CYP450 2C9 substrate Non-substrate 0.8778 CYP450 2D6 substrate Non-substrate 0.6626 CYP450 3A4 substrate Non-substrate 0.782 CYP450 1A2 substrate Inhibitor 0.8444 CYP450 2C9 inhibitor Non-inhibitor 0.5412 CYP450 2D6 inhibitor Non-inhibitor 0.6507 CYP450 2C19 inhibitor Inhibitor 0.506 CYP450 3A4 inhibitor Non-inhibitor 0.839 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5537 Ames test Non AMES toxic 0.8088 Carcinogenicity Non-carcinogens 0.6251 Biodegradation Not ready biodegradable 0.7465 Rat acute toxicity 2.4970 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8134 hERG inhibition (predictor II) Non-inhibitor 0.7097
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-7900000000-b3576dad52b5a6aa5b3f 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]- 124.46255 predictedDeepCCS 1.0 (2019) [M+H]+ 127.400604 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.73387 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52