Identification

Generic Name
L-phenylalaninol
DrugBank Accession Number
DB04484
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 151.2056
Monoisotopic: 151.099714043
Chemical Formula
C9H13NO
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Aralkylamines / 1,2-aminoalcohols / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9GE9QOP0ET
CAS number
3182-95-4
InChI Key
STVVMTBJNDTZBF-VIFPVBQESA-N
InChI
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1
IUPAC Name
(2S)-2-amino-3-phenylpropan-1-ol
SMILES
N[C@H](CO)CC1=CC=CC=C1

References

Synthesis Reference

Ming Guo, Shuguang Zhu, Laure Navarre, Regis Perion, "Process for preparing R-gossypol L-Phenylalaninol dienamine." U.S. Patent US20090088590, issued April 02, 2009.

US20090088590
General References
Not Available
PubChem Compound
447213
PubChem Substance
46507788
ChemSpider
394370
BindingDB
50367058
ChEBI
45086
ChEMBL
CHEMBL1235287
ZINC
ZINC000006731693
PDBe Ligand
PHL
PDB Entries
1amt / 1dlz / 1gq0 / 1gtj / 1gtl / 1ih9 / 1joh / 1ob4 / 1ob6 / 1ob7
show 14 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility10.3 mg/mLALOGPS
logP0.61ALOGPS
logP0.76ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.25 m3·mol-1ChemAxon
Polarizability17.12 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9876
Blood Brain Barrier+0.6166
Caco-2 permeable+0.7262
P-glycoprotein substrateNon-substrate0.71
P-glycoprotein inhibitor INon-inhibitor0.9866
P-glycoprotein inhibitor IINon-inhibitor0.9904
Renal organic cation transporterNon-inhibitor0.8522
CYP450 2C9 substrateNon-substrate0.8546
CYP450 2D6 substrateNon-substrate0.6949
CYP450 3A4 substrateNon-substrate0.8563
CYP450 1A2 substrateNon-inhibitor0.636
CYP450 2C9 inhibitorNon-inhibitor0.9114
CYP450 2D6 inhibitorNon-inhibitor0.8285
CYP450 2C19 inhibitorNon-inhibitor0.9219
CYP450 3A4 inhibitorNon-inhibitor0.8721
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9561
Ames testNon AMES toxic0.8375
CarcinogenicityNon-carcinogens0.8089
BiodegradationReady biodegradable0.7167
Rat acute toxicity2.0809 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.956
hERG inhibition (predictor II)Non-inhibitor0.9304
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

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52