L-phenylalaninol
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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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 10.3 mg/mL ALOGPS logP 0.61 ALOGPS logP 0.76 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.25 m3·mol-1 Chemaxon Polarizability 17.12 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9876 Blood Brain Barrier + 0.6166 Caco-2 permeable + 0.7262 P-glycoprotein substrate Non-substrate 0.71 P-glycoprotein inhibitor I Non-inhibitor 0.9866 P-glycoprotein inhibitor II Non-inhibitor 0.9904 Renal organic cation transporter Non-inhibitor 0.8522 CYP450 2C9 substrate Non-substrate 0.8546 CYP450 2D6 substrate Non-substrate 0.6949 CYP450 3A4 substrate Non-substrate 0.8563 CYP450 1A2 substrate Non-inhibitor 0.636 CYP450 2C9 inhibitor Non-inhibitor 0.9114 CYP450 2D6 inhibitor Non-inhibitor 0.8285 CYP450 2C19 inhibitor Non-inhibitor 0.9219 CYP450 3A4 inhibitor Non-inhibitor 0.8721 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9561 Ames test Non AMES toxic 0.8375 Carcinogenicity Non-carcinogens 0.8089 Biodegradation Ready biodegradable 0.7167 Rat acute toxicity 2.0809 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.956 hERG inhibition (predictor II) Non-inhibitor 0.9304
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ec-9500000000-7b56b572f226e7efeaec Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-9800000000-37f179bea79872067cad Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-2900000000-fe7e893ebf4724955757 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-7900000000-b2b7cc6be7ca29c9b59d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9700000000-4ac2e8492649be8de7ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gbc-9300000000-ae26a92c2e95f9e6783a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-14003a5dbdefeadd5513 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.9572887 predictedDarkChem Lite v0.1.0 [M-H]- 128.78317 predictedDeepCCS 1.0 (2019) [M+H]+ 136.6622887 predictedDarkChem Lite v0.1.0 [M+H]+ 131.58722 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.0136887 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.30722 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52