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Identification
Name2-Phenyl-Ethanol
Accession NumberDB02192  (EXPT02549)
TypeSmall Molecule
GroupsExperimental
Description

An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery. [PubChem]

Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number60-12-8
WeightAverage: 122.1644
Monoisotopic: 122.073164942
Chemical FormulaC8H10O
InChI KeyWRMNZCZEMHIOCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
IUPAC Name
2-phenylethan-1-ol
SMILES
OCCC1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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+0.986
Blood Brain Barrier+0.9604
Caco-2 permeable+0.8447
P-glycoprotein substrateNon-substrate0.7911
P-glycoprotein inhibitor INon-inhibitor0.947
P-glycoprotein inhibitor IINon-inhibitor0.9738
Renal organic cation transporterNon-inhibitor0.8138
CYP450 2C9 substrateNon-substrate0.7986
CYP450 2D6 substrateNon-substrate0.8766
CYP450 3A4 substrateNon-substrate0.8026
CYP450 1A2 substrateNon-inhibitor0.621
CYP450 2C9 substrateNon-inhibitor0.9171
CYP450 2D6 substrateNon-inhibitor0.9474
CYP450 2C19 substrateNon-inhibitor0.8448
CYP450 3A4 substrateNon-inhibitor0.9268
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.869
Ames testNon AMES toxic0.9174
CarcinogenicityNon-carcinogens0.706
BiodegradationReady biodegradable0.8994
Rat acute toxicity1.8610 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8066
hERG inhibition (predictor II)Non-inhibitor0.9276
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-27 °CPhysProp
boiling point218.2 °CPhysProp
water solubility2.22E+004 mg/L (at 25 °C)VALVANI, SC ET AL. (1981)
logP1.36HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility11.3 mg/mLALOGPS
logP1.51ALOGPS
logP1.49ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)15.88ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.63 m3·mol-1ChemAxon
Polarizability13.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

Michel Baudouin, “Process for the preparation of 2-phenyl-ethanol.” U.S. Patent US3954888, issued May 04, 1976.

US3954888
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Parathion hydrolase

Kind: protein

Organism: Flavobacterium sp. (strain ATCC 27551)

Pharmacological action: unknown

Components

Name UniProt ID Details
Parathion hydrolase P0A433 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17