2-Propyl-Aniline

Identification

Generic Name
2-Propyl-Aniline
DrugBank Accession Number
DB02970
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 135.2062
Monoisotopic: 135.104799421
Chemical Formula
C9H13N
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage T4
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
Adverseeffects
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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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylpropanes
Direct Parent
Phenylpropanes
Alternative Parents
Aniline and substituted anilines / Primary amines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aniline or substituted anilines / Aromatic homomonocyclic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Phenylpropane / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KDP5MSE5C0
CAS number
Not Available
InChI Key
WKURVXXDGMYSDP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
IUPAC Name
2-propylaniline
SMILES
CCCC1=CC=CC=C1N

References

General References
Not Available
PubChem Compound
15759
PubChem Substance
46505831
ChemSpider
14986
ZINC
ZINC000002039219
PDBe Ligand
PRY
PDB Entries
1owy

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 Solubility1.75 mg/mLALOGPS
logP2.39ALOGPS
logP2.55ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45 m3·mol-1ChemAxon
Polarizability16.26 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9927
Blood Brain Barrier+0.9807
Caco-2 permeable+0.7506
P-glycoprotein substrateNon-substrate0.7575
P-glycoprotein inhibitor INon-inhibitor0.8772
P-glycoprotein inhibitor IINon-inhibitor0.9355
Renal organic cation transporterNon-inhibitor0.841
CYP450 2C9 substrateNon-substrate0.8008
CYP450 2D6 substrateNon-substrate0.6554
CYP450 3A4 substrateNon-substrate0.7255
CYP450 1A2 substrateInhibitor0.7709
CYP450 2C9 inhibitorNon-inhibitor0.6912
CYP450 2D6 inhibitorNon-inhibitor0.605
CYP450 2C19 inhibitorNon-inhibitor0.5911
CYP450 3A4 inhibitorNon-inhibitor0.8694
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6433
Ames testAMES toxic0.5103
CarcinogenicityNon-carcinogens0.6925
BiodegradationNot ready biodegradable0.6478
Rat acute toxicity2.4388 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9067
hERG inhibition (predictor II)Non-inhibitor0.863
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Enterobacteria phage T4
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasin...
Gene Name
E
Uniprot ID
P00720
Uniprot Name
Endolysin
Molecular Weight
18691.385 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]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52