1-Benzyl-(R)-Propylamine
Star0
Identification
- Generic Name
- 1-Benzyl-(R)-Propylamine
- DrugBank Accession Number
- DB02972
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.2328
Monoisotopic: 149.120449485 - Chemical Formula
- C10H15N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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 / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6TJ3786QZV
- CAS number
- Not Available
- InChI Key
- IOLQWLOHKZENDW-JTQLQIEISA-N
- InChI
- InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m0/s1
- IUPAC Name
- (2S)-1-phenylbutan-2-amine
- SMILES
- CC[C@H](N)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 40472480
- PubChem Substance
- 46505108
- ChemSpider
- 25038134
- ChEMBL
- CHEMBL1178595
- ZINC
- ZINC000004072146
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 0.78 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.33 Chemaxon logS -2.3 ALOGPS pKa (Strongest Basic) 10.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.23 m3·mol-1 Chemaxon Polarizability 18.11 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9326 Caco-2 permeable + 0.8291 P-glycoprotein substrate Non-substrate 0.6558 P-glycoprotein inhibitor I Non-inhibitor 0.9447 P-glycoprotein inhibitor II Non-inhibitor 0.9947 Renal organic cation transporter Non-inhibitor 0.8 CYP450 2C9 substrate Non-substrate 0.8167 CYP450 2D6 substrate Substrate 0.7485 CYP450 3A4 substrate Non-substrate 0.8091 CYP450 1A2 substrate Inhibitor 0.6397 CYP450 2C9 inhibitor Non-inhibitor 0.9086 CYP450 2D6 inhibitor Inhibitor 0.598 CYP450 2C19 inhibitor Non-inhibitor 0.7877 CYP450 3A4 inhibitor Non-inhibitor 0.8601 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8407 Ames test Non AMES toxic 0.975 Carcinogenicity Non-carcinogens 0.6365 Biodegradation Not ready biodegradable 0.7164 Rat acute toxicity 2.8900 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9592 hERG inhibition (predictor II) Non-inhibitor 0.9159
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0aec-9300000000-df77706cb3e6bf6f3436 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-ff0abd97f7fca89f089a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-b45dfff230e374d040ce Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-20edc9dba0ff4c2dd44c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9600000000-7d2d32da5a344a1f438a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00mo-9100000000-57e990d36b3753a9791b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9000000000-039111e968609236503b 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]- 133.18135 predictedDeepCCS 1.0 (2019) [M+H]+ 136.12442 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.38203 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52