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 ULysozyme 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
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. DetailsLysozyme
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52