Pantothenyl-Aminoethanol-Acetate Pivalic Acid
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Identification
- Generic Name
- Pantothenyl-Aminoethanol-Acetate Pivalic Acid
- DrugBank Accession Number
- DB03045
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.4559
Monoisotopic: 388.220951388 - Chemical Formula
- C18H32N2O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetyl-CoA acetyltransferase Not Available Zoogloea ramigera - 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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Beta amino acids and derivatives
- Alternative Parents
- N-acyl amines / Monosaccharides / Dicarboxylic acids and derivatives / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acyl / Fatty amide / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MILJVOHYMMUVQM-AWEZNQCLSA-N
- InChI
- InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
- IUPAC Name
- (3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate
- SMILES
- CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447720
- PubChem Substance
- 46505656
- ChemSpider
- 394735
- ZINC
- ZINC000005857066
- PDBe Ligand
- 168
- PDB Entries
- 1ou6
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 0.624 mg/mL ALOGPS logP 0.55 ALOGPS logP 0.053 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 12.69 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 131.03 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 96.53 m3·mol-1 Chemaxon Polarizability 41.2 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8013 Blood Brain Barrier - 0.5964 Caco-2 permeable - 0.7049 P-glycoprotein substrate Substrate 0.7034 P-glycoprotein inhibitor I Non-inhibitor 0.5485 P-glycoprotein inhibitor II Non-inhibitor 0.5119 Renal organic cation transporter Non-inhibitor 0.9403 CYP450 2C9 substrate Non-substrate 0.8246 CYP450 2D6 substrate Non-substrate 0.7893 CYP450 3A4 substrate Non-substrate 0.5218 CYP450 1A2 substrate Non-inhibitor 0.8949 CYP450 2C9 inhibitor Non-inhibitor 0.8904 CYP450 2D6 inhibitor Non-inhibitor 0.8777 CYP450 2C19 inhibitor Non-inhibitor 0.8268 CYP450 3A4 inhibitor Non-inhibitor 0.7769 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8834 Ames test Non AMES toxic 0.9023 Carcinogenicity Non-carcinogens 0.861 Biodegradation Not ready biodegradable 0.7914 Rat acute toxicity 2.2467 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9975 hERG inhibition (predictor II) Non-inhibitor 0.8597
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9211000000-e49af6f7634aa697d142 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0793000000-59fc02cfdf2825b1ff41 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6009000000-8796ed4c4cb1620e5a81 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-9765000000-da2435b8cf63e76860f1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2922000000-b03700870b00038c1c43 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6941000000-1f8067bffb2be09082b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0229-3900000000-879882c9f27aa614992f 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]- 187.09859 predictedDeepCCS 1.0 (2019) [M+H]+ 189.45659 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.4369 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAcetyl-CoA acetyltransferase
- Kind
- Protein
- Organism
- Zoogloea ramigera
- Pharmacological action
- Unknown
- General Function
- Acetyl-coa c-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- phbA
- Uniprot ID
- P07097
- Uniprot Name
- Acetyl-CoA acetyltransferase
- Molecular Weight
- 40472.955 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52