Pantothenyl-Aminoethanol-Acetate Pivalic Acid

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetyl-CoA acetyltransferaseNot AvailableZoogloea 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
447720
PubChem Substance
46505656
ChemSpider
394735
ZINC
ZINC000005857066
PDBe Ligand
168
PDB Entries
1ou6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.624 mg/mLALOGPS
logP0.55ALOGPS
logP0.053Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.69Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area131.03 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity96.53 m3·mol-1Chemaxon
Polarizability41.2 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8013
Blood Brain Barrier-0.5964
Caco-2 permeable-0.7049
P-glycoprotein substrateSubstrate0.7034
P-glycoprotein inhibitor INon-inhibitor0.5485
P-glycoprotein inhibitor IINon-inhibitor0.5119
Renal organic cation transporterNon-inhibitor0.9403
CYP450 2C9 substrateNon-substrate0.8246
CYP450 2D6 substrateNon-substrate0.7893
CYP450 3A4 substrateNon-substrate0.5218
CYP450 1A2 substrateNon-inhibitor0.8949
CYP450 2C9 inhibitorNon-inhibitor0.8904
CYP450 2D6 inhibitorNon-inhibitor0.8777
CYP450 2C19 inhibitorNon-inhibitor0.8268
CYP450 3A4 inhibitorNon-inhibitor0.7769
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8834
Ames testNon AMES toxic0.9023
CarcinogenicityNon-carcinogens0.861
BiodegradationNot ready biodegradable0.7914
Rat acute toxicity2.2467 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9975
hERG inhibition (predictor II)Non-inhibitor0.8597
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9211000000-e49af6f7634aa697d142
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0793000000-59fc02cfdf2825b1ff41
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-6009000000-8796ed4c4cb1620e5a81
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-9765000000-da2435b8cf63e76860f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2922000000-b03700870b00038c1c43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-6941000000-1f8067bffb2be09082b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0229-3900000000-879882c9f27aa614992f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.09859
predicted
DeepCCS 1.0 (2019)
[M+H]+189.45659
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.4369
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52