4-Fluorophenethyl Alcohol
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Identification
- Generic Name
- 4-Fluorophenethyl Alcohol
- DrugBank Accession Number
- DB03669
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 140.1549
Monoisotopic: 140.063743115 - Chemical Formula
- C8H9FO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme Not Available Enterobacteria phage T4 - 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 fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Halobenzenes
- Direct Parent
- Fluorobenzenes
- Alternative Parents
- Aryl fluorides / Primary alcohols / Organofluorides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Fluorobenzene / Hydrocarbon derivative / Organic oxygen compound / Organofluoride / Organohalogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1LO8D3EB0N
- CAS number
- Not Available
- InChI Key
- MWUVGXCUHWKQJE-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
- IUPAC Name
- 2-(4-fluorophenyl)ethan-1-ol
- SMILES
- OCCC1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 82068
- PubChem Substance
- 46505077
- ChemSpider
- 74066
- ZINC
- ZINC000000388332
- PDBe Ligand
- 4FA
- PDB Entries
- 1owz
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 3.1 mg/mL ALOGPS logP 1.62 ALOGPS logP 1.64 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 15.89 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 37.85 m3·mol-1 Chemaxon Polarizability 13.98 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 + 0.9873 Blood Brain Barrier + 0.9877 Caco-2 permeable + 0.779 P-glycoprotein substrate Non-substrate 0.7882 P-glycoprotein inhibitor I Non-inhibitor 0.8879 P-glycoprotein inhibitor II Non-inhibitor 0.9709 Renal organic cation transporter Non-inhibitor 0.8283 CYP450 2C9 substrate Non-substrate 0.8367 CYP450 2D6 substrate Non-substrate 0.827 CYP450 3A4 substrate Non-substrate 0.7641 CYP450 1A2 substrate Inhibitor 0.5126 CYP450 2C9 inhibitor Non-inhibitor 0.7414 CYP450 2D6 inhibitor Non-inhibitor 0.8833 CYP450 2C19 inhibitor Non-inhibitor 0.5925 CYP450 3A4 inhibitor Non-inhibitor 0.8731 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8201 Ames test Non AMES toxic 0.8848 Carcinogenicity Non-carcinogens 0.6831 Biodegradation Not ready biodegradable 0.7746 Rat acute toxicity 2.5544 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8349 hERG inhibition (predictor II) Non-inhibitor 0.8251
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-4900000000-b089c7fa761462f9b6c9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0900000000-ae1e3050506805844cce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-2f5a21e429a77502033a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-8900000000-3ceadbcb575cd95bfe81 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0umi-2900000000-c3ef7f99f94e77b66b33 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-066u-9400000000-4386fc2386b237ba5c0a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-7a5d4a27c4948715f0bd 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]- 127.09449 predictedDeepCCS 1.0 (2019) [M+H]+ 130.90279 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.78062 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52