NAV

L-Pentahomoserine

Identification

Generic Name
L-Pentahomoserine
DrugBank Accession Number
DB03105
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 133.1457
Monoisotopic: 133.073893223
Chemical Formula
C5H11NO3
Synonyms
  • (S)-5-Hydroxynorvaline
  • 5-Hydroxy-2-aminovaleric acid
  • L-5-Hydroxynorvaline
  • L-alpha-Amino-delta-hydroxyvaleric acid
External IDs
  • NSC-206265
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
L-alpha-amino acids
Alternative Parents
Fatty acids and conjugates / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4U1FH45CS8
CAS number
6152-89-2
InChI Key
CZWARROQQFCFJB-BYPYZUCNSA-N
InChI
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-5-hydroxypentanoic acid
SMILES
N[C@@H](CCCO)C(O)=O

References

General References
Not Available
PubChem Compound
5287587
PubChem Substance
46505812
ChemSpider
4449920
ChEMBL
CHEMBL495224
ZINC
ZINC000001571334
PDBe Ligand
AA4
PDB Entries
1mik / 6th7

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 Solubility268.0 mg/mLALOGPS
logP-3.2ALOGPS
logP-3.3Chemaxon
logS0.3ALOGPS
pKa (Strongest Acidic)2.36Chemaxon
pKa (Strongest Basic)9.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.55 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity31.55 m3·mol-1Chemaxon
Polarizability13.48 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8852
Blood Brain Barrier+0.6212
Caco-2 permeable-0.7708
P-glycoprotein substrateNon-substrate0.7407
P-glycoprotein inhibitor INon-inhibitor0.9835
P-glycoprotein inhibitor IINon-inhibitor0.993
Renal organic cation transporterNon-inhibitor0.9117
CYP450 2C9 substrateNon-substrate0.8478
CYP450 2D6 substrateNon-substrate0.8183
CYP450 3A4 substrateNon-substrate0.7925
CYP450 1A2 substrateNon-inhibitor0.9333
CYP450 2C9 inhibitorNon-inhibitor0.9587
CYP450 2D6 inhibitorNon-inhibitor0.9567
CYP450 2C19 inhibitorNon-inhibitor0.9621
CYP450 3A4 inhibitorNon-inhibitor0.9065
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9887
Ames testNon AMES toxic0.8136
CarcinogenicityNon-carcinogens0.9054
BiodegradationReady biodegradable0.9582
Rat acute toxicity0.8559 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9813
hERG inhibition (predictor II)Non-inhibitor0.9637
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-MSsplash10-05g3-9100000000-b955017c463d1687e605
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-9000000000-a93f5857d48411d3998c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-4458bf2bc7605d2c6f18
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-e6e0f9fda34336f6306b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-045a-9500000000-697ef1427cf79ca1febf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-a4b391b62cbc7ff76a3a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-965537cab78391925a31
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]-127.9798065
predicted
DarkChem Lite v0.1.0
[M-H]-124.168686
predicted
DeepCCS 1.0 (2019)
[M+H]+127.7115065
predicted
DarkChem Lite v0.1.0
[M+H]+127.64879
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.1550065
predicted
DarkChem Lite v0.1.0
[M+Na]+136.25346
predicted
DeepCCS 1.0 (2019)

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