2-Propyl-Aniline
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Identification
- Generic Name
- 2-Propyl-Aniline
- DrugBank Accession Number
- DB02970
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 135.2062
Monoisotopic: 135.104799421 - Chemical Formula
- C9H13N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndolysin Not Available Enterobacteria 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
- 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 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
- External Links
- PubChem Compound
- 15759
- PubChem Substance
- 46505831
- ChemSpider
- 14986
- ZINC
- ZINC000002039219
- PDBe Ligand
- PRY
- PDB Entries
- 1owy
Clinical Trials
- Clinical Trials
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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 1.75 mg/mL ALOGPS logP 2.39 ALOGPS logP 2.55 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 4.38 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45 m3·mol-1 Chemaxon Polarizability 16.26 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9927 Blood Brain Barrier + 0.9807 Caco-2 permeable + 0.7506 P-glycoprotein substrate Non-substrate 0.7575 P-glycoprotein inhibitor I Non-inhibitor 0.8772 P-glycoprotein inhibitor II Non-inhibitor 0.9355 Renal organic cation transporter Non-inhibitor 0.841 CYP450 2C9 substrate Non-substrate 0.8008 CYP450 2D6 substrate Non-substrate 0.6554 CYP450 3A4 substrate Non-substrate 0.7255 CYP450 1A2 substrate Inhibitor 0.7709 CYP450 2C9 inhibitor Non-inhibitor 0.6912 CYP450 2D6 inhibitor Non-inhibitor 0.605 CYP450 2C19 inhibitor Non-inhibitor 0.5911 CYP450 3A4 inhibitor Non-inhibitor 0.8694 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6433 Ames test AMES toxic 0.5103 Carcinogenicity Non-carcinogens 0.6925 Biodegradation Not ready biodegradable 0.6478 Rat acute toxicity 2.4388 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9067 hERG inhibition (predictor II) Non-inhibitor 0.863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-5900000000-bc09b0b53273985573e4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00ku-4900000000-04a68895206be98abbb8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-22b1a5f75c1c56f15a0f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-1900000000-c2bc0fff926f77a187e1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9200000000-b186e645c33a90600222 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03xu-9100000000-950babf943c1971eea8a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-e2ddfc9ded854125151f 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]- 130.193261 predictedDarkChem Lite v0.1.0 [M-H]- 129.71681 predictedDeepCCS 1.0 (2019) [M+H]+ 130.764061 predictedDarkChem Lite v0.1.0 [M+H]+ 132.24477 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.125161 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.25581 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndolysin
- Kind
- Protein
- Organism
- Enterobacteria phage T4
- Pharmacological action
- Unknown
- General 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 releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
- Specific Function
- lysozyme activity
- Gene Name
- E
- Uniprot ID
- P00720
- Uniprot Name
- Endolysin
- Molecular Weight
- 18691.385 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52