4-Fluorophenethyl Alcohol

Identification

Generic Name
4-Fluorophenethyl Alcohol
DrugBank Accession Number
DB03669
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 140.1549
Monoisotopic: 140.063743115
Chemical Formula
C8H9FO
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria 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
Medicalerrors
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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
PubChem Compound
82068
PubChem Substance
46505077
ChemSpider
74066
ZINC
ZINC000000388332
PDBe Ligand
4FA
PDB Entries
1owz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility3.1 mg/mLALOGPS
logP1.62ALOGPS
logP1.64ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15.89ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.85 m3·mol-1ChemAxon
Polarizability13.98 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9873
Blood Brain Barrier+0.9877
Caco-2 permeable+0.779
P-glycoprotein substrateNon-substrate0.7882
P-glycoprotein inhibitor INon-inhibitor0.8879
P-glycoprotein inhibitor IINon-inhibitor0.9709
Renal organic cation transporterNon-inhibitor0.8283
CYP450 2C9 substrateNon-substrate0.8367
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.7641
CYP450 1A2 substrateInhibitor0.5126
CYP450 2C9 inhibitorNon-inhibitor0.7414
CYP450 2D6 inhibitorNon-inhibitor0.8833
CYP450 2C19 inhibitorNon-inhibitor0.5925
CYP450 3A4 inhibitorNon-inhibitor0.8731
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8201
Ames testNon AMES toxic0.8848
CarcinogenicityNon-carcinogens0.6831
BiodegradationNot ready biodegradable0.7746
Rat acute toxicity2.5544 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8349
hERG inhibition (predictor II)Non-inhibitor0.8251
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52