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Identification
Name2,3,4,5,6-Pentafluorobenzyl Alcohol
Accession NumberDB01711  (EXPT02555)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS number440-60-8
WeightAverage: 198.0901
Monoisotopic: 198.010405743
Chemical FormulaC7H3F5O
InChI KeyInChIKey=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
(pentafluorophenyl)methanol
SMILES
OCC1=C(F)C(F)=C(F)C(F)=C1F
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl alcohols
Direct ParentBenzyl alcohols
Alternative Parents
Substituents
  • Benzyl alcohol
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point37.5 °CPhysProp
boiling point181 °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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
  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. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23