3,9-Dimethyladenine

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Overview

Structure
DrugBank ID: DB03730
Type: Small Molecule
US Approved: NO
Other Approved: NO
Patents: 0
Indicated Conditions: 0
Clinical Trials: Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name: 3,9-Dimethyladenine
DrugBank Accession Number: DB03730
Background: Not Available
Type: Small Molecule
Groups: Experimental
Structure: 3D
MOL SDF 3D-SDF PDB SMILES InChI

Similar Structures
Structure for 3,9-Dimethyladenine (DB03730)
Synonyms: Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UEndonuclease III	Not Available	Helicobacter pylori (strain ATCC 700392 / 26695)

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

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

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Interactions

Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: Not Available
CAS number: Not Available
InChI Key: YXTNRNJPEDJTNF-UHFFFAOYSA-O
InChI: InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
IUPAC Name: 6-amino-3,9-dimethyl-9H-purin-3-ium
SMILES: CN1C=NC2=C1[N+](C)=CN=C2N

References

General References

Not Available

External Links

PubChem Compound: 447936
PubChem Substance: 46505898
ChemSpider: 394887
PDBe Ligand: 39A

PDB Entries

1pu7

Clinical Trials

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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.35 mg/mL	ALOGPS
logP	-3.1	ALOGPS
logP	-4.8	Chemaxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	18.46	Chemaxon
pKa (Strongest Basic)	-1.3	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	60.61 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	46.09 m³·mol^-1	Chemaxon
Polarizability	16.82 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	+	0.8649
Blood Brain Barrier	+	0.942
Caco-2 permeable	+	0.7024
P-glycoprotein substrate	Non-substrate	0.7182
P-glycoprotein inhibitor I	Non-inhibitor	0.9841
P-glycoprotein inhibitor II	Non-inhibitor	0.8544
Renal organic cation transporter	Non-inhibitor	0.7979
CYP450 2C9 substrate	Non-substrate	0.8793
CYP450 2D6 substrate	Non-substrate	0.8688
CYP450 3A4 substrate	Non-substrate	0.6407
CYP450 1A2 substrate	Inhibitor	0.6767
CYP450 2C9 inhibitor	Non-inhibitor	0.9694
CYP450 2D6 inhibitor	Non-inhibitor	0.609
CYP450 2C19 inhibitor	Non-inhibitor	0.7836
CYP450 3A4 inhibitor	Non-inhibitor	0.868
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.853
Ames test	AMES toxic	0.9222
Carcinogenicity	Non-carcinogens	0.9328
Biodegradation	Not ready biodegradable	0.875
Rat acute toxicity	2.6591 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.949
hERG inhibition (predictor II)	Non-inhibitor	0.791

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052r-1900000000-1568c943ec775630d241
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties