4-Hydroxybutan-1-Aminium
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Identification
- Generic Name
- 4-Hydroxybutan-1-Aminium
- DrugBank Accession Number
- DB02541
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 90.1442
Monoisotopic: 90.091889011 - Chemical Formula
- C4H12NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-3 Not Available Humans - 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 alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Alkanolamines
- Alternative Parents
- Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives / Organic cations
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkanolamine / Hydrocarbon derivative / Organic cation / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BLFRQYKZFKYQLO-UHFFFAOYSA-O
- InChI
- InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
- IUPAC Name
- 4-hydroxybutan-1-aminium
- SMILES
- [NH3+]CCCCO
References
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 24.1 mg/mL ALOGPS logP -2.5 ALOGPS logP -0.74 Chemaxon logS -0.72 ALOGPS pKa (Strongest Acidic) 15.97 Chemaxon pKa (Strongest Basic) 9.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 47.87 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 37.01 m3·mol-1 Chemaxon Polarizability 10.96 Å3 Chemaxon Number of Rings 0 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 - 0.649 Blood Brain Barrier + 0.8564 Caco-2 permeable + 0.6345 P-glycoprotein substrate Non-substrate 0.6224 P-glycoprotein inhibitor I Non-inhibitor 0.9763 P-glycoprotein inhibitor II Non-inhibitor 0.8956 Renal organic cation transporter Non-inhibitor 0.7291 CYP450 2C9 substrate Non-substrate 0.852 CYP450 2D6 substrate Non-substrate 0.7303 CYP450 3A4 substrate Non-substrate 0.7978 CYP450 1A2 substrate Non-inhibitor 0.8498 CYP450 2C9 inhibitor Non-inhibitor 0.917 CYP450 2D6 inhibitor Non-inhibitor 0.9477 CYP450 2C19 inhibitor Non-inhibitor 0.9464 CYP450 3A4 inhibitor Non-inhibitor 0.9595 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9099 Ames test Non AMES toxic 0.9118 Carcinogenicity Non-carcinogens 0.7316 Biodegradation Ready biodegradable 0.8719 Rat acute toxicity 1.9183 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6345 hERG inhibition (predictor II) Non-inhibitor 0.8112
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-73e9bd61319552068b15 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]- 116.57031 predictedDeepCCS 1.0 (2019) [M+H]+ 118.674225 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.05607 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS3
- Uniprot ID
- P35030
- Uniprot Name
- Trypsin-3
- Molecular Weight
- 32528.565 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 01, 2020 13:43