(R)-1-phenylethanol

Identification

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Name
(R)-1-phenylethanol
Accession Number
DB04784
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (1R)-1-phenylethanol
  • (R)-alpha-methylbenzenemethanol
  • (R)-alpha-methylbenzyl alcohol
  • (R)-α-methylbenzenemethanol
  • (R)-α-methylbenzyl alcohol
Categories
Not Available
UNII
36N222W94B
CAS number
1517-69-7
Weight
Average: 122.1644
Monoisotopic: 122.073164942
Chemical Formula
C8H10O
InChI Key
WAPNOHKVXSQRPX-SSDOTTSWSA-N
InChI
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
IUPAC Name
(1R)-1-phenylethan-1-ol
SMILES
C[C@@H](O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UR-specific alcohol dehydrogenaseNot AvailableLactobacillus brevis
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
Toxicity
Not Available
Affected organisms
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

References

Synthesis Reference

Leslie Chewter, "Method and apparatus for producing styrene by catalytic dehydration of 1-phenylethanol." U.S. Patent US20040044260, issued March 04, 2004.

US20040044260
General References
Not Available
External Links
PubChem Compound
637516
PubChem Substance
46507442
ChemSpider
553122
ChEBI
45616
ChEMBL
CHEMBL151062
HET
SS2
PDB Entries
1zjy / 1zjz / 1zk0

Clinical Trials

Clinical Trials
Not Available

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)11-Sep °CPhysProp
boiling point (°C)98 °C at 2.00E+01 mm HgPhysProp
water solubility1.47E+004 mg/L (at 25 °C)KUHNE,R ET AL. (1995)
logP1.42HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility15.5 mg/mLALOGPS
logP1.58ALOGPS
logP1.62ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.29 m3·mol-1ChemAxon
Polarizability13.7 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9959
Blood Brain Barrier+0.964
Caco-2 permeable+0.9286
P-glycoprotein substrateNon-substrate0.7755
P-glycoprotein inhibitor INon-inhibitor0.9714
P-glycoprotein inhibitor IINon-inhibitor0.9849
Renal organic cation transporterNon-inhibitor0.8798
CYP450 2C9 substrateNon-substrate0.7539
CYP450 2D6 substrateNon-substrate0.9381
CYP450 3A4 substrateNon-substrate0.7857
CYP450 1A2 substrateNon-inhibitor0.6725
CYP450 2C9 inhibitorNon-inhibitor0.9564
CYP450 2D6 inhibitorNon-inhibitor0.9671
CYP450 2C19 inhibitorNon-inhibitor0.8887
CYP450 3A4 inhibitorNon-inhibitor0.9609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8916
Ames testNon AMES toxic0.969
CarcinogenicityNon-carcinogens0.522
BiodegradationReady biodegradable0.733
Rat acute toxicity2.1030 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8937
hERG inhibition (predictor II)Non-inhibitor0.9584
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

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Secondary alcohols / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Monocyclic benzene moiety / Secondary alcohol / Organic oxygen compound / Hydrocarbon derivative / Aromatic alcohol / Organooxygen compound / Alcohol / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
1-phenylethanol (CHEBI:45616)

Targets

Kind
Protein
Organism
Lactobacillus brevis
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
radh
Uniprot ID
Q84EX5
Uniprot Name
R-specific alcohol dehydrogenase
Molecular Weight
26758.085 Da
References
  1. Schlieben NH, Niefind K, Muller J, Riebel B, Hummel W, Schomburg D: Atomic resolution structures of R-specific alcohol dehydrogenase from Lactobacillus brevis provide the structural bases of its substrate and cosubstrate specificity. J Mol Biol. 2005 Jun 17;349(4):801-13. [PubMed:15896805]

Drug created on September 11, 2007 11:49 / Updated on September 02, 2019 18:05