(2S)-2-amino-3-phenylpropane-1,1-diol

Identification

Name
(2S)-2-amino-3-phenylpropane-1,1-diol
Accession Number
DB07910
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 167.205
Monoisotopic: 167.094628665
Chemical Formula
C9H13NO2
InChI Key
IFTWVTAUEXLCHB-QMMMGPOBSA-N
InChI
InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-phenylpropane-1,1-diol
SMILES
[H][[email protected]](N)(CC1=CC=CC=C1)C(O)O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
UGag-Pol polyproteinNot AvailableHIV-1
UGag-Pol polyproteinNot AvailableHIV-1
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
445494
PubChem Substance
99444381
ChemSpider
24828919
HET
HPH
PDB Entries
1dlk / 1mtb / 1pjp / 2fgu / 2fgv / 3mim

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility13.0 mg/mLALOGPS
logP0.01ALOGPS
logP0.39ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)8.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.28 m3·mol-1ChemAxon
Polarizability17.98 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9226
Blood Brain Barrier+0.513
Caco-2 permeable+0.7447
P-glycoprotein substrateNon-substrate0.7146
P-glycoprotein inhibitor INon-inhibitor0.9917
P-glycoprotein inhibitor IINon-inhibitor0.9965
Renal organic cation transporterNon-inhibitor0.9062
CYP450 2C9 substrateNon-substrate0.8189
CYP450 2D6 substrateNon-substrate0.7797
CYP450 3A4 substrateNon-substrate0.8458
CYP450 1A2 substrateNon-inhibitor0.9403
CYP450 2C9 inhibitorNon-inhibitor0.9611
CYP450 2D6 inhibitorNon-inhibitor0.9412
CYP450 2C19 inhibitorNon-inhibitor0.962
CYP450 3A4 inhibitorNon-inhibitor0.9452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.986
Ames testNon AMES toxic0.9029
CarcinogenicityNon-carcinogens0.8658
BiodegradationReady biodegradable0.6986
Rat acute toxicity2.1276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9748
hERG inhibition (predictor II)Non-inhibitor0.9702
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 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 / Carbonyl hydrates / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amphetamine or derivatives / Aralkylamine / Carbonyl hydrate / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 Da
References
  1. 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]
Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03369
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162014.15 Da
References
  1. 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]
Kind
Protein
Organism
HIV-1
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04587
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163264.37 Da
References
  1. 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]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:57