4-Hydroxybutan-1-Aminium

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
TargetActionsOrganism
UTrypsin-3Not AvailableHumans
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
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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

General References
Not Available
PubChem Compound
448524
PubChem Substance
46506838
ChemSpider
395294
PDBe Ligand
4HA
PDB Entries
1s83 / 2yg4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility24.1 mg/mLALOGPS
logP-2.5ALOGPS
logP-0.74Chemaxon
logS-0.72ALOGPS
pKa (Strongest Acidic)15.97Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area47.87 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity37.01 m3·mol-1Chemaxon
Polarizability10.96 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.649
Blood Brain Barrier+0.8564
Caco-2 permeable+0.6345
P-glycoprotein substrateNon-substrate0.6224
P-glycoprotein inhibitor INon-inhibitor0.9763
P-glycoprotein inhibitor IINon-inhibitor0.8956
Renal organic cation transporterNon-inhibitor0.7291
CYP450 2C9 substrateNon-substrate0.852
CYP450 2D6 substrateNon-substrate0.7303
CYP450 3A4 substrateNon-substrate0.7978
CYP450 1A2 substrateNon-inhibitor0.8498
CYP450 2C9 inhibitorNon-inhibitor0.917
CYP450 2D6 inhibitorNon-inhibitor0.9477
CYP450 2C19 inhibitorNon-inhibitor0.9464
CYP450 3A4 inhibitorNon-inhibitor0.9595
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9099
Ames testNon AMES toxic0.9118
CarcinogenicityNon-carcinogens0.7316
BiodegradationReady biodegradable0.8719
Rat acute toxicity1.9183 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6345
hERG inhibition (predictor II)Non-inhibitor0.8112
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-73e9bd61319552068b15
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.57031
predicted
DeepCCS 1.0 (2019)
[M+H]+118.674225
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.05607
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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