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Identification
NameValpromide
Accession NumberDB04165  (EXPT03231)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 143.2267
Monoisotopic: 143.131014171
Chemical FormulaC8H17NO
InChI KeyOMOMUFTZPTXCHP-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
IUPAC Name
2-propylpentanamide
SMILES
CCCC(CCC)C(N)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.9973
Caco-2 permeable+0.6389
P-glycoprotein substrateNon-substrate0.7936
P-glycoprotein inhibitor INon-inhibitor0.8738
P-glycoprotein inhibitor IINon-inhibitor0.8514
Renal organic cation transporterNon-inhibitor0.9161
CYP450 2C9 substrateNon-substrate0.8751
CYP450 2D6 substrateNon-substrate0.7926
CYP450 3A4 substrateNon-substrate0.6685
CYP450 1A2 substrateNon-inhibitor0.6334
CYP450 2C9 substrateNon-inhibitor0.8514
CYP450 2D6 substrateNon-inhibitor0.937
CYP450 2C19 substrateNon-inhibitor0.9533
CYP450 3A4 substrateNon-inhibitor0.9791
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8348
Ames testNon AMES toxic0.9255
CarcinogenicityNon-carcinogens0.6445
BiodegradationReady biodegradable0.6126
Rat acute toxicity2.2387 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.883
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.52 mg/mLALOGPS
logP2.38ALOGPS
logP1.99ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)17.09ChemAxon
pKa (Strongest Basic)0.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.07 m3·mol-1ChemAxon
Polarizability17.37 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Limonene-1,2-epoxide hydrolase

Kind: protein

Organism: Rhodococcus erythropolis

Pharmacological action: unknown

Components

Name UniProt ID Details
Limonene-1,2-epoxide hydrolase Q9ZAG3 Details

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. Pubmed
  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. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23