1-Amino-1-Carbonyl Pentane
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Identification
- Generic Name
- 1-Amino-1-Carbonyl Pentane
- DrugBank Accession Number
- DB03241
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 115.1735
Monoisotopic: 115.099714043 - Chemical Formula
- C6H13NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCandidapepsin-2 Not Available Yeast - 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 monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Monoalkylamines
- Alternative Parents
- Organic oxides / Hydrocarbon derivatives / Aldehydes
- Substituents
- Aldehyde / Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / 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
- TZJGKUCHNFFHGN-LURJTMIESA-N
- InChI
- InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1
- IUPAC Name
- (2S)-2-aminohexanal
- SMILES
- [H][C@](N)(CCCC)C=O
References
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 43.6 mg/mL ALOGPS logP 0.9 ALOGPS logP 0.67 Chemaxon logS -0.42 ALOGPS pKa (Strongest Basic) 8.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 33.3 m3·mol-1 Chemaxon Polarizability 13.5 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9771 Caco-2 permeable + 0.6617 P-glycoprotein substrate Non-substrate 0.6209 P-glycoprotein inhibitor I Non-inhibitor 0.9077 P-glycoprotein inhibitor II Non-inhibitor 0.959 Renal organic cation transporter Non-inhibitor 0.8709 CYP450 2C9 substrate Non-substrate 0.7908 CYP450 2D6 substrate Non-substrate 0.5897 CYP450 3A4 substrate Non-substrate 0.7498 CYP450 1A2 substrate Inhibitor 0.5425 CYP450 2C9 inhibitor Non-inhibitor 0.9333 CYP450 2D6 inhibitor Non-inhibitor 0.7997 CYP450 2C19 inhibitor Non-inhibitor 0.8638 CYP450 3A4 inhibitor Non-inhibitor 0.942 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8451 Ames test Non AMES toxic 0.8731 Carcinogenicity Non-carcinogens 0.6862 Biodegradation Ready biodegradable 0.602 Rat acute toxicity 2.3410 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9567 hERG inhibition (predictor II) Non-inhibitor 0.9563
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6r-9000000000-47da856b6c6cc2b41516 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-9000000000-433e01ce8c384b7927b4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-54b1021fbb0548ebbbc1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053u-9000000000-a86b77fcd0614475bcb2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-9400000000-743b7422b16f99e0e1e4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-ed3f2285a98f1cb81ff6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-3053ca85d76dd978e826 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]- 128.22089 predictedDeepCCS 1.0 (2019) [M+H]+ 130.96254 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.54118 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCandidapepsin-2
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Drug binding
- Specific Function
- Secreted aspartic peptidases (SAPs) are a group of ten acidic hydrolases considered as key virulence factors. These enzymes supply the fungus with nutrient amino acids as well as are able to degrad...
- Gene Name
- SAP2
- Uniprot ID
- P0DJ06
- Uniprot Name
- Candidapepsin-2
- Molecular Weight
- 42315.655 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52