NAV

2,3,4,5,6-Pentafluorobenzyl Alcohol

Identification

Generic Name
2,3,4,5,6-Pentafluorobenzyl Alcohol
DrugBank Accession Number
DB01711
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 198.0901
Monoisotopic: 198.010405743
Chemical Formula
C7H3F5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHumans
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzyl alcohols
Direct Parent
Benzyl alcohols
Alternative Parents
Fluorobenzenes / Aryl fluorides / Primary alcohols / Organofluorides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Aromatic alcohol / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzyl alcohol / Fluorobenzene / Halobenzene / Hydrocarbon derivative / Organic oxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organofluorine compound, benzyl alcohols (CHEBI:44903)
Affected organisms
Not Available

Chemical Identifiers

UNII
FYY8AJK1SP
CAS number
440-60-8
InChI Key
PGJYYCIOYBZTPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
IUPAC Name
(2,3,4,5,6-pentafluorophenyl)methanol
SMILES
OCC1=C(F)C(F)=C(F)C(F)=C1F

References

General References
Not Available
PubChem Compound
9923
PubChem Substance
46505388
ChemSpider
9535
ChEBI
44903
ZINC
ZINC000001627118
PDBe Ligand
PFB
PDB Entries
1hld / 1mgo / 4dwv / 4nfh / 4ng5 / 5cdg / 5cds / 5cdt / 5kcp / 5kj1 …
show 15 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)37.5 °CPhysProp
boiling point (°C)181 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.481 mg/mLALOGPS
logP1.52ALOGPS
logP1.92Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.68Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity33.96 m3·mol-1Chemaxon
Polarizability12.41 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9908
Blood Brain Barrier+0.992
Caco-2 permeable+0.8203
P-glycoprotein substrateNon-substrate0.8321
P-glycoprotein inhibitor INon-inhibitor0.9303
P-glycoprotein inhibitor IINon-inhibitor0.9657
Renal organic cation transporterNon-inhibitor0.839
CYP450 2C9 substrateNon-substrate0.8269
CYP450 2D6 substrateNon-substrate0.8726
CYP450 3A4 substrateNon-substrate0.7984
CYP450 1A2 substrateInhibitor0.7943
CYP450 2C9 inhibitorNon-inhibitor0.5992
CYP450 2D6 inhibitorNon-inhibitor0.927
CYP450 2C19 inhibitorInhibitor0.556
CYP450 3A4 inhibitorNon-inhibitor0.8558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7103
Ames testNon AMES toxic0.9634
CarcinogenicityNon-carcinogens0.5845
BiodegradationNot ready biodegradable0.8502
Rat acute toxicity2.3114 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9183
hERG inhibition (predictor II)Non-inhibitor0.8918
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-MSsplash10-004j-1900000000-dfb7b081ebbb38719ad4
GC-MS Spectrum - EI-BGC-MSsplash10-002b-2900000000-f69d5361bdcb5633af4f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-d13a42d55075a4f97419
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-a47bd7ed0a27b62abf8c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-2a885df500c7882ff70f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-200b7f3c43df3a8f4220
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003s-0900000000-0756d8309b4831104b30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-6900000000-1a6fb705d9e63d1c8bce
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.2829
predicted
DeepCCS 1.0 (2019)
[M+H]+139.65782
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.95052
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 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]
  3. 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 16:51