NAV

L-valinol

Identification

Generic Name
L-valinol
DrugBank Accession Number
DB04383
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 103.1628
Monoisotopic: 103.099714043
Chemical Formula
C5H13NO
Synonyms
  • (2S)-2-amino-3-methylbutan-1-ol
  • (S)-(+)-2-Amino-3-methyl-1-butanol
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary alcohol / Primary aliphatic amine / Primary amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R54N4NJ3ZZ
CAS number
2026-48-4
InChI Key
NWYYWIJOWOLJNR-RXMQYKEDSA-N
InChI
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1
IUPAC Name
(2S)-2-amino-3-methylbutan-1-ol
SMILES
CC(C)[C@H](N)CO

References

General References
Not Available
PubChem Compound
640993
PubChem Substance
46508380
ChemSpider
556322
BindingDB
18160
ZINC
ZINC000000392015
PDBe Ligand
VOL
PDB Entries
1m24 / 4y70

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 Solubility286.0 mg/mLALOGPS
logP-0.3ALOGPS
logP-0.011Chemaxon
logS0.44ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)9.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity29.63 m3·mol-1Chemaxon
Polarizability12.24 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9767
Blood Brain Barrier+0.5839
Caco-2 permeable-0.6227
P-glycoprotein substrateNon-substrate0.6377
P-glycoprotein inhibitor INon-inhibitor0.9755
P-glycoprotein inhibitor IINon-inhibitor0.9929
Renal organic cation transporterNon-inhibitor0.9091
CYP450 2C9 substrateNon-substrate0.8207
CYP450 2D6 substrateNon-substrate0.6348
CYP450 3A4 substrateNon-substrate0.7664
CYP450 1A2 substrateNon-inhibitor0.7851
CYP450 2C9 inhibitorNon-inhibitor0.9488
CYP450 2D6 inhibitorNon-inhibitor0.8691
CYP450 2C19 inhibitorNon-inhibitor0.9542
CYP450 3A4 inhibitorNon-inhibitor0.9447
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9805
Ames testNon AMES toxic0.8765
CarcinogenicityNon-carcinogens0.6168
BiodegradationNot ready biodegradable0.5228
Rat acute toxicity1.7047 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9831
hERG inhibition (predictor II)Non-inhibitor0.9466
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-MSsplash10-03l0-9000000000-a616c0739088d5f194ff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9000000000-7fcf21216dd81daa65fa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a70efbe750da5a6e0196
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ul0-9400000000-73f60ea0eec8b0b9f9d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-ed33e9d83b60f0533ac0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-f6e0ca853b7f50096afa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-d034f75e8271008e6c6a
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]-127.47259
predicted
DeepCCS 1.0 (2019)
[M+H]+129.53357
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.70105
predicted
DeepCCS 1.0 (2019)

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