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Identification
NameN-Cyclopentyl-N-Cyclobutylformamide
Accession NumberDB04065  (EXPT00857)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 167.2481
Monoisotopic: 167.131014171
Chemical FormulaC10H17NO
InChI KeyDWGVYBRKKSJLNS-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
IUPAC Name
N-cyclobutyl-N-cyclopentylformamide
SMILES
O=CN(C1CCC1)C1CCCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassCarboxylic Acid Derivatives
Direct parentTertiary Carboxylic Acid Amides
Alternative parentsTertiary Amines; Polyamines; Carboxylic Acids
Substituentstertiary amine; carboxylic acid; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 ≠ H).
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 + 0.9556
Blood Brain Barrier + 0.989
Caco-2 permeable + 0.6298
P-glycoprotein substrate Non-substrate 0.898
P-glycoprotein inhibitor I Non-inhibitor 0.936
P-glycoprotein inhibitor II Non-inhibitor 0.9466
Renal organic cation transporter Non-inhibitor 0.7326
CYP450 2C9 substrate Non-substrate 0.8327
CYP450 2D6 substrate Non-substrate 0.7907
CYP450 3A4 substrate Non-substrate 0.625
CYP450 1A2 substrate Non-inhibitor 0.7321
CYP450 2C9 substrate Non-inhibitor 0.8359
CYP450 2D6 substrate Non-inhibitor 0.9566
CYP450 2C19 substrate Non-inhibitor 0.6583
CYP450 3A4 substrate Non-inhibitor 0.9387
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7774
Ames test Non AMES toxic 0.9108
Carcinogenicity Non-carcinogens 0.7274
Biodegradation Ready biodegradable 0.717
Rat acute toxicity 1.9138 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.941
hERG inhibition (predictor II) Non-inhibitor 0.9491
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.45ALOGPS
logP2.14ALOGPS
logP1.63ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)0.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.99 m3·mol-1ChemAxon
Polarizability19.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5287890
PubChem Substance46506821
ChemSpider4450171
HETCCB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alcohol dehydrogenase 1A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1A P07327 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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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