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 UEndolysin 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
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- 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
- Clinical Trials
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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. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- 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