4-Phenylbutylamine

Identification

Generic Name
4-Phenylbutylamine
DrugBank Accession Number
DB04311
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

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylbutylamines
Direct Parent
Phenylbutylamines
Alternative Parents
Aralkylamines / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylbutylamine / Primary aliphatic amine / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UG8K2LT79Y
CAS number
Not Available
InChI Key
AGNFWIZBEATIAK-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
IUPAC Name
4-phenylbutan-1-amine
SMILES
NCCCCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
83242
PubChem Substance
46507483
ChemSpider
75107
BindingDB
50113840
ChEMBL
CHEMBL79512
ZINC
ZINC000002567989
PDBe Ligand
PBN
PDB Entries
1tni / 1utp

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 Solubility0.432 mg/mLALOGPS
logP2.3ALOGPS
logP2.28Chemaxon
logS-2.5ALOGPS
pKa (Strongest Basic)10.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity48.49 m3·mol-1Chemaxon
Polarizability18.48 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9913
Blood Brain Barrier+0.9421
Caco-2 permeable+0.8194
P-glycoprotein substrateNon-substrate0.6293
P-glycoprotein inhibitor INon-inhibitor0.9671
P-glycoprotein inhibitor IINon-inhibitor0.9555
Renal organic cation transporterNon-inhibitor0.5076
CYP450 2C9 substrateNon-substrate0.8669
CYP450 2D6 substrateSubstrate0.7216
CYP450 3A4 substrateNon-substrate0.8016
CYP450 1A2 substrateInhibitor0.8366
CYP450 2C9 inhibitorNon-inhibitor0.7399
CYP450 2D6 inhibitorInhibitor0.8387
CYP450 2C19 inhibitorInhibitor0.5493
CYP450 3A4 inhibitorNon-inhibitor0.6772
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6876
Ames testNon AMES toxic0.887
CarcinogenicityNon-carcinogens0.8065
BiodegradationReady biodegradable0.6993
Rat acute toxicity2.4761 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7666
hERG inhibition (predictor II)Non-inhibitor0.7572
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-9200000000-330a9d835215677bf901
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7o-9800000000-684be6602f291ecd8cbb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9500000000-0ed415a7793826ce9a84
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-b0f15659a34a70feae5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-2708ea8cf71b71cbaf02
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9100000000-f83709cf97f3aa067b3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-83bf961e1a7d1ee4dfad
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]-131.16658
predicted
DeepCCS 1.0 (2019)
[M+H]+134.53963
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.64723
predicted
DeepCCS 1.0 (2019)

Targets

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Details
1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 June 12, 2020 16:52