4-butyl-5-propyl-1,3-selenazol-2-amine
Star0
Identification
- Generic Name
- 4-butyl-5-propyl-1,3-selenazol-2-amine
- DrugBank Accession Number
- DB01740
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 245.22
Monoisotopic: 246.063520414 - Chemical Formula
- C10H18N2Se
- Synonyms
- 2-amino-4-butyl-5-propylselenazole
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
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareEltrombopag The bioavailability of 4-butyl-5-propyl-1,3-selenazol-2-amine can be decreased when combined with Eltrombopag. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as selenazoles. These are compounds containing a five-membered aromatic ring with a the carbon atom replaced by a selenium atom (at position 1) and a nitrogen atom (at position 2 or 3).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Selenazoles
- Sub Class
- Not Available
- Direct Parent
- Selenazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organoselenium compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1,3-selenazole / Amine / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Organoselenium compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DOUUMUUUWUAPPC-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7H2,1-2H3,(H2,11,12)
- IUPAC Name
- 4-butyl-5-propyl-1,3-selenazol-2-amine
- SMILES
- [H]N([H])C1=NC(CCCC)=C(CCC)[Se]1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445180
- PubChem Substance
- 46508709
- ChemSpider
- 392893
- ChEMBL
- CHEMBL1235902
- PDBe Ligand
- SES
- PDB Entries
- 1dzj / 1pbo
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 1.84 mg/mL ALOGPS logP 2.52 ALOGPS logP 2.74 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 17.79 Chemaxon pKa (Strongest Basic) 5.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.91 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 65.4 m3·mol-1 Chemaxon Polarizability 22.9 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.994 Blood Brain Barrier + 0.9785 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5924 P-glycoprotein inhibitor I Non-inhibitor 0.8796 P-glycoprotein inhibitor II Non-inhibitor 0.8577 Renal organic cation transporter Non-inhibitor 0.7193 CYP450 2C9 substrate Non-substrate 0.8474 CYP450 2D6 substrate Non-substrate 0.8256 CYP450 3A4 substrate Non-substrate 0.716 CYP450 1A2 substrate Inhibitor 0.5713 CYP450 2C9 inhibitor Non-inhibitor 0.7499 CYP450 2D6 inhibitor Non-inhibitor 0.7515 CYP450 2C19 inhibitor Non-inhibitor 0.6768 CYP450 3A4 inhibitor Non-inhibitor 0.9036 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5937 Ames test Non AMES toxic 0.5505 Carcinogenicity Non-carcinogens 0.8807 Biodegradation Not ready biodegradable 0.9157 Rat acute toxicity 2.8225 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7638 hERG inhibition (predictor II) Non-inhibitor 0.8872
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.04427 predictedDeepCCS 1.0 (2019) [M+H]+ 154.94751 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.9235 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51