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Identification
NameValpromide
Accession NumberDB04165  (EXPT03231)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentPrimary Carboxylic Acid Amides
Alternative parentsPolyamines; Enolates; Carboxylic Acids
Substituentscarboxylic acid; enolate; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9919
Blood Brain Barrier + 0.9973
Caco-2 permeable + 0.6389
P-glycoprotein substrate Non-substrate 0.7936
P-glycoprotein inhibitor I Non-inhibitor 0.8738
P-glycoprotein inhibitor II Non-inhibitor 0.8514
Renal organic cation transporter Non-inhibitor 0.9161
CYP450 2C9 substrate Non-substrate 0.8751
CYP450 2D6 substrate Non-substrate 0.7926
CYP450 3A4 substrate Non-substrate 0.6685
CYP450 1A2 substrate Non-inhibitor 0.6334
CYP450 2C9 substrate Non-inhibitor 0.8514
CYP450 2D6 substrate Non-inhibitor 0.937
CYP450 2C19 substrate Non-inhibitor 0.9533
CYP450 3A4 substrate Non-inhibitor 0.9791
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8348
Ames test Non AMES toxic 0.9255
Carcinogenicity Non-carcinogens 0.6445
Biodegradation Ready biodegradable 0.6126
Rat acute toxicity 2.2387 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9809
hERG inhibition (predictor II) Non-inhibitor 0.883
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.52e+00 g/lALOGPS
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 area43.09ChemAxon
rotatable bond count5ChemAxon
refractivity42.07ChemAxon
polarizability17.37ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound71113
PubChem Substance46508099
HETVPR
ATC CodesN03AG02
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