N-Valeric Acid

Identification

Name
N-Valeric Acid
Accession Number
DB02406  (EXPT02547, DB04344)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3101 / NSC-406833
Categories
Not Available
UNII
GZK92PJM7B
CAS number
109-52-4
Weight
Average: 102.1317
Monoisotopic: 102.068079564
Chemical Formula
C5H10O2
InChI Key
NQPDZGIKBAWPEJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
IUPAC Name
pentanoic acid
SMILES
CCCCC(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolaseNot AvailablePseudomonas fluorescens
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000892
KEGG Compound
C00803
PubChem Compound
7991
PubChem Substance
46506373
ChemSpider
7701
ChEBI
17418
ChEMBL
CHEMBL268736
IUPHAR
1061
Guide to Pharmacology
GtP Drug Page
HET
LEA
RxList
RxList Drug Page
PDB Entries
1uk8 / 1vwi / 1vwj / 1vwk / 1vwl / 1vwq / 1vwr / 3i3f / 5aoc / 5h9i
show 1 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-34 °CPhysProp
boiling point (°C)186.1 °CPhysProp
water solubility2.4E+004 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.39HANSCH,C ET AL. (1995)
pKa4.84 (at 25 °C)DEAN,JA (1987)
Predicted Properties
PropertyValueSource
Water Solubility40.3 mg/mLALOGPS
logP1.34ALOGPS
logP1.37ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.47 m3·mol-1ChemAxon
Polarizability11.23 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9898
Blood Brain Barrier+0.9636
Caco-2 permeable+0.7598
P-glycoprotein substrateNon-substrate0.6725
P-glycoprotein inhibitor INon-inhibitor0.9692
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.9384
CYP450 2C9 substrateNon-substrate0.7575
CYP450 2D6 substrateNon-substrate0.9018
CYP450 3A4 substrateNon-substrate0.7201
CYP450 1A2 substrateInhibitor0.7049
CYP450 2C9 inhibitorNon-inhibitor0.9059
CYP450 2D6 inhibitorNon-inhibitor0.946
CYP450 2C19 inhibitorNon-inhibitor0.9396
CYP450 3A4 inhibitorNon-inhibitor0.9653
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9713
Ames testNon AMES toxic0.9622
CarcinogenicityNon-carcinogens0.6152
BiodegradationReady biodegradable0.9322
Rat acute toxicity1.5194 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9621
hERG inhibition (predictor II)Non-inhibitor0.9607
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-03fr-9000000000-5ef705125c3c70ad3df3
GC-MS Spectrum - EI-BGC-MSsplash10-03di-9000000000-2160417549a364f722df
Mass Spectrum (Electron Ionization)MSsplash10-03di-9000000000-9246123374d3104316a3
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0kdi-9200000000-68de4edfab1763d25290
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-5807dc032b484168ad7f
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-6815adcb2b82e3f1f29f
MS/MS Spectrum - EI-B (HITACHI RMU-6M) , PositiveLC-MS/MSsplash10-03fr-9000000000-5ef705125c3c70ad3df3
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-03di-9000000000-90144d1440b06340fe7e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0udi-0900000000-99bad9fba8cf3bc081e3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0udi-0900000000-95b1b8722cad92c490e7
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0udi-2900000000-d6ebac4ebed40b98b291
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0udi-9000000000-94459eb26bcb7c315bcd
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0a4i-9000000000-e212c5cbe08c4eb40b95
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-99bad9fba8cf3bc081e3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-95b1b8722cad92c490e7
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-2900000000-d6ebac4ebed40b98b291
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-9000000000-94459eb26bcb7c315bcd
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0a4i-9000000000-e212c5cbe08c4eb40b95
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-0udi-3900000000-dd2e8ada707700a86c15
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Straight chain fatty acids
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Straight chain fatty acid / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
straight-chain saturated fatty acid, short-chain fatty acid (CHEBI:17418) / Straight chain fatty acids, Saturated fatty acids (C00803) / Straight chain fatty acids (LMFA01010005)

Targets

Kind
Protein
Organism
Pseudomonas fluorescens
Pharmacological action
Unknown
General Function
Hydrolase activity
Specific Function
Not Available
Gene Name
cumD
Uniprot ID
P96965
Uniprot Name
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase
Molecular Weight
31489.385 Da

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:19