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Identification
Name3-ISOBUTYL-1-METHYLXANTHINE
Accession NumberDB07954
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 222.2438
Monoisotopic: 222.111675712
Chemical FormulaC10H14N4O2
InChI KeyInChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
IUPAC Name
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione
SMILES
CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassImidazopyrimidines
SubclassPurines and Purine Derivatives
Direct parentXanthines
Alternative parentsPurinones; Pyrimidones; Imidazoles; Polyamines
Substituentspyrimidone; pyrimidine; imidazole; azole; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
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 + 1.0
Blood Brain Barrier + 0.989
Caco-2 permeable - 0.5131
P-glycoprotein substrate Non-substrate 0.5833
P-glycoprotein inhibitor I Non-inhibitor 0.7453
P-glycoprotein inhibitor II Inhibitor 0.5777
Renal organic cation transporter Non-inhibitor 0.8472
CYP450 2C9 substrate Non-substrate 0.816
CYP450 2D6 substrate Non-substrate 0.8375
CYP450 3A4 substrate Substrate 0.5588
CYP450 1A2 substrate Inhibitor 0.8472
CYP450 2C9 substrate Non-inhibitor 0.9159
CYP450 2D6 substrate Non-inhibitor 0.9667
CYP450 2C19 substrate Non-inhibitor 0.9664
CYP450 3A4 substrate Non-inhibitor 0.8583
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.955
Ames test Non AMES toxic 0.7455
Carcinogenicity Non-carcinogens 0.9232
Biodegradation Not ready biodegradable 0.6337
Rat acute toxicity 3.3966 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8844
hERG inhibition (predictor II) Non-inhibitor 0.6887
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.44e+00 g/lALOGPS
logP0.84ALOGPS
logP0.44ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)11.41ChemAxon
pKa (strongest basic)2.42ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area69.3ChemAxon
rotatable bond count2ChemAxon
refractivity57.37ChemAxon
polarizability22.52ChemAxon
number of rings2ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound3758
PubChem Substance99444425
ChemSpider3627
ChEBI48518
ChEMBL
IUPHAR388
Guide to Pharmacology388
HETIBM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. cGMP-specific 3',5'-cyclic phosphodiesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 Details

References:

  1. 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

2. cGMP-inhibited 3',5'-cyclic phosphodiesterase B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cGMP-inhibited 3',5'-cyclic phosphodiesterase B Q13370 Details

References:

  1. 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

3. High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A Q13946 Details

References:

  1. 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

4. cAMP-specific 3',5'-cyclic phosphodiesterase 4D

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cAMP-specific 3',5'-cyclic phosphodiesterase 4D Q08499 Details

References:

  1. 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

5. High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 Details

References:

  1. 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

6. High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A O60658 Details

References:

  1. 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

7. cGMP-dependent 3',5'-cyclic phosphodiesterase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 Details

References:

  1. 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

8. Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit gamma

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit gamma P18545 Details

References:

  1. 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

Comments
Drug created on September 15, 2010 15:27 / Updated on September 16, 2013 18:08