NAV

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
3D
Similar Structures
Weight
Average: 346.4192
Monoisotopic: 346.210386702
Chemical Formula
C16H30N2O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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-acylethanolamines / N-acyl amines / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives / Primary alcohols / Organopnictogen compounds / Organic 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

General References
Not Available
PubChem Compound
25011726
PubChem Substance
99444799
ChemSpider
25060029
ZINC
ZINC000053683082
PDBe Ligand
OPI
PDB Entries
2vu1

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 Solubility3.01 mg/mLALOGPS
logP0.32ALOGPS
logP-0.39Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.68Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area124.96 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity87.38 m3·mol-1Chemaxon
Polarizability37.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8228
Blood Brain Barrier-0.6624
Caco-2 permeable-0.7018
P-glycoprotein substrateSubstrate0.641
P-glycoprotein inhibitor INon-inhibitor0.521
P-glycoprotein inhibitor IIInhibitor0.575
Renal organic cation transporterNon-inhibitor0.9476
CYP450 2C9 substrateNon-substrate0.8359
CYP450 2D6 substrateNon-substrate0.7951
CYP450 3A4 substrateNon-substrate0.5053
CYP450 1A2 substrateNon-inhibitor0.8896
CYP450 2C9 inhibitorNon-inhibitor0.8942
CYP450 2D6 inhibitorNon-inhibitor0.8863
CYP450 2C19 inhibitorNon-inhibitor0.8212
CYP450 3A4 inhibitorNon-inhibitor0.7378
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8775
Ames testNon AMES toxic0.8898
CarcinogenicityNon-carcinogens0.8565
BiodegradationNot ready biodegradable0.7689
Rat acute toxicity2.1814 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9968
hERG inhibition (predictor II)Non-inhibitor0.8487
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-MSsplash10-0a4r-9420000000-96f97b45a8b61a5f80be
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0359000000-b930dd4ceca2cb577da2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gy2-0693000000-67663e3d5bf5c7040ad4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w59-3910000000-06cfa2431608bca737f6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0540-8942000000-db04b7c9d331712d57ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5930000000-50d14b3b60571835646b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-6930000000-d493c1256f8fd41f06dd
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]-177.19347
predicted
DeepCCS 1.0 (2019)
[M+H]+179.59627
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.75743
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetyl-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
  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