Identification
- Generic Name
- PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
- DrugBank Accession Number
- DB08328
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID (DB08328)
- Weight
-
Average: 346.4192
Monoisotopic: 346.210386702 - Chemical Formula
- C16H30N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 有机compounds
- Super Class
- 有机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-acylethanolamines/N-acyl amines/Monosaccharides/Secondary carboxylic acid amides/二级醇/Carboxylic acid esters/Monocarboxylic acids and derivatives/Primary alcohols/Organopnictogen compounds/有机oxides show 2 more
- Substituents
- Alcohol/Aliphatic acyclic compound/Alkanolamine/Beta amino acid or derivatives/Carbonyl group/Carboxamide group/Carboxylic acid ester/Fatty acyl/Fatty amide/Hydrocarbon derivative show 13 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
- BUEKNBNKVUKNIB-LBPRGKRZSA-N
- InChI
-
InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
- IUPAC Name
-
(3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate
- SMILES
-
[H][C@](O)(C(=O)NCCC(=O)NCCO)C(C)(C)COC(=O)C(C)(C)C
References
- 一般References
- Not Available
- External Links
-
- PubChem Compound
- 25011726
- PubChem Substance
- 99444799
- ChemSpider
- 25060029
- ZINC
- ZINC000053683082
- PDBe Ligand
- OPI
- PDB Entries
- 2vu1
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 3.01 mg/mL ALOGPS logP 0.32 ALOGPS logP -0.39 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 12.68 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 124.96 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 87.38 m3·mol-1 Chemaxon Polarizability 37.02 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 - 0.8228 Blood Brain Barrier - 0.6624 Caco-2 permeable - 0.7018 P-glycoprotein substrate Substrate 0.641 P-glycoprotein inhibitor I Non-inhibitor 0.521 P-glycoprotein inhibitor II Inhibitor 0.575 Renal organic cation transporter Non-inhibitor 0.9476 CYP450 2C9 substrate Non-substrate 0.8359 CYP450 2D6 substrate Non-substrate 0.7951 CYP450 3A4 substrate Non-substrate 0.5053 CYP450 1A2 substrate Non-inhibitor 0.8896 CYP450 2C9 inhibitor Non-inhibitor 0.8942 CYP450 2D6 inhibitor Non-inhibitor 0.8863 CYP450 2C19 inhibitor Non-inhibitor 0.8212 CYP450 3A4 inhibitor Non-inhibitor 0.7378 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8775 Ames test Non AMES toxic 0.8898 Carcinogenicity Non-carcinogens 0.8565 Biodegradation Not ready biodegradable 0.7689 Rat acute toxicity 2.1814 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9968 hERG inhibition (predictor II) Non-inhibitor 0.8487
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Zoogloea ramigera
- Pharmacological action
-
Unknown
- 一般Function
- Acetyl-coa c-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- phbA
- Uniprot ID
- P07097
- Uniprot Name
- Acetyl-CoA acetyltransferase
- 分子量
- 40472.955 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52