(2S)-2-amino-3-phenylpropane-1,1-diol
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Identification
- Generic Name
- (2S)-2-amino-3-phenylpropane-1,1-diol
- DrugBank Accession Number
- DB07910
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 167.205
Monoisotopic: 167.094628665 - Chemical Formula
- C9H13NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available UGag-Pol polyprotein Not Available HIV-1 UGag-Pol polyprotein 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 / Carbonyl hydrates / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Carbonyl hydrate / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@](N)(CC1=CC=CC=C1)C(O)O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445494
- PubChem Substance
- 99444381
- ChemSpider
- 24828919
- ZINC
- ZINC000002046783
- PDBe Ligand
- HPH
- PDB Entries
- 1dlk / 1mtb / 1pjp / 2fgu / 2fgv / 5yrs
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 13.0 mg/mL ALOGPS logP 0.01 ALOGPS logP 0.39 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 11.85 Chemaxon pKa (Strongest Basic) 8.8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.28 m3·mol-1 Chemaxon Polarizability 17.98 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9226 Blood Brain Barrier + 0.513 Caco-2 permeable + 0.7447 P-glycoprotein substrate Non-substrate 0.7146 P-glycoprotein inhibitor I Non-inhibitor 0.9917 P-glycoprotein inhibitor II Non-inhibitor 0.9965 Renal organic cation transporter Non-inhibitor 0.9062 CYP450 2C9 substrate Non-substrate 0.8189 CYP450 2D6 substrate Non-substrate 0.7797 CYP450 3A4 substrate Non-substrate 0.8458 CYP450 1A2 substrate Non-inhibitor 0.9403 CYP450 2C9 inhibitor Non-inhibitor 0.9611 CYP450 2D6 inhibitor Non-inhibitor 0.9412 CYP450 2C19 inhibitor Non-inhibitor 0.962 CYP450 3A4 inhibitor Non-inhibitor 0.9452 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.986 Ames test Non AMES toxic 0.9029 Carcinogenicity Non-carcinogens 0.8658 Biodegradation Ready biodegradable 0.6986 Rat acute toxicity 2.1276 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9748 hERG inhibition (predictor II) Non-inhibitor 0.9702
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-9600000000-85d041ff9709192a1aef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-43a7aba7a432a7af2b96 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gis-1900000000-d21490e470f9cbdd7e5e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-ecda962173a9f230dc83 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9700000000-7878ec5f4e48716ca4e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fdo-9300000000-1fc4940f289e56869bc3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufu-9400000000-e1bb406ee86720a65b39 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]- 133.88664 predictedDeepCCS 1.0 (2019) [M+H]+ 136.28221 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.36525 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- 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
- 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. [Article]
2. DetailsGag-Pol polyprotein
- 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
- 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. [Article]
3. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- 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
- 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. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52