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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
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
Property Value Probability
Human Intestinal Absorption + 0.986
Blood Brain Barrier + 0.9604
Caco-2 permeable + 0.8447
P-glycoprotein substrate Non-substrate 0.7911
P-glycoprotein inhibitor I Non-inhibitor 0.947
P-glycoprotein inhibitor II Non-inhibitor 0.9738
Renal organic cation transporter Non-inhibitor 0.8138
CYP450 2C9 substrate Non-substrate 0.7986
CYP450 2D6 substrate Non-substrate 0.8766
CYP450 3A4 substrate Non-substrate 0.8026
CYP450 1A2 substrate Non-inhibitor 0.621
CYP450 2C9 substrate Non-inhibitor 0.9171
CYP450 2D6 substrate Non-inhibitor 0.9474
CYP450 2C19 substrate Non-inhibitor 0.8448
CYP450 3A4 substrate Non-inhibitor 0.9268
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.869
Ames test Non AMES toxic 0.9174
Carcinogenicity Non-carcinogens 0.706
Biodegradation Ready biodegradable 0.8994
Rat acute toxicity 1.8610 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8066
hERG inhibition (predictor II) Non-inhibitor 0.9276
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 Solubility11.3ALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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
ResourceLink
KEGG DrugD00192
KEGG CompoundC05853
PubChem Compound6054
PubChem Substance46506001
ChemSpider5830
ChEBI49000
ChEMBL
HETPEL
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