7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE

Identification

Name
7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE
Accession Number
DB04726
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
4M2669414M
CAS number
Not Available
Weight
Average: 256.26
Monoisotopic: 256.096025648
Chemical Formula
C13H12N4O2
InChI Key
KPDQZGKJTJRBGU-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
IUPAC Name
7,8,10-trimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
SMILES
CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
66184
PubChem Substance
46508913
ChemSpider
59571
BindingDB
50362897
ChEBI
43661
ChEMBL
CHEMBL1233985
HET
LFN
PDB Entries
2ccc / 6asl

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.218 mg/mLALOGPS
logP0.52ALOGPS
logP1.66ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.97ChemAxon
pKa (Strongest Basic)0.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.13 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.09 m3·mol-1ChemAxon
Polarizability26.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9964
Blood Brain Barrier+0.9856
Caco-2 permeable+0.6483
P-glycoprotein substrateNon-substrate0.6448
P-glycoprotein inhibitor INon-inhibitor0.6485
P-glycoprotein inhibitor IINon-inhibitor0.8776
Renal organic cation transporterNon-inhibitor0.8829
CYP450 2C9 substrateNon-substrate0.7296
CYP450 2D6 substrateNon-substrate0.7867
CYP450 3A4 substrateNon-substrate0.5155
CYP450 1A2 substrateInhibitor0.7028
CYP450 2C9 inhibitorNon-inhibitor0.9663
CYP450 2D6 inhibitorNon-inhibitor0.9885
CYP450 2C19 inhibitorNon-inhibitor0.9785
CYP450 3A4 inhibitorNon-inhibitor0.9574
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9816
Ames testAMES toxic0.6818
CarcinogenicityNon-carcinogens0.9231
BiodegradationNot ready biodegradable0.7891
Rat acute toxicity2.7796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8988
hERG inhibition (predictor II)Non-inhibitor0.7221
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as flavins. These are compounds containing a flavin (7,8-dimethyl-benzo[g]pteridine-2,4-dione) moiety, with a structure characterized by an isoalloaxzine tricyclic ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Alloxazines and isoalloxazines
Direct Parent
Flavins
Alternative Parents
Quinoxalines / Pyrimidones / Pyrazines / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 3 more
Substituents
Flavin / Diazanaphthalene / Quinoxaline / Pyrimidone / Pyrazine / Pyrimidine / Benzenoid / Heteroaromatic compound / Vinylogous amide / Lactam
show 9 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
flavin (CHEBI:43661)

Drug created on September 11, 2007 11:49 / Updated on November 02, 2018 06:04