PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

Identification

Generic Name
PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
DrugBank Accession Number
DB08328
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 346.4192
Monoisotopic: 346.210386702
Chemical Formula
C16H30N2O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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

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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
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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
PubChem Compound
25011726
PubChem Substance
99444799
ChemSpider
25060029
ZINC
ZINC000053683082
PDBe Ligand
OPI
PDB Entries
2vu1

Clinical Trials

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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
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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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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
  1. 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