IMPPAT Phytochemical information: 
7-Methoxy-2-methylquinoline-5,8-dione

7-Methoxy-2-methylquinoline-5,8-dione
Summary

SMILES: COC1=CC(=O)c2c(C1=O)nc(cc2)C
InChI: InChI=1S/C11H9NO3/c1-6-3-4-7-8(13)5-9(15-2)11(14)10(7)12-6/h3-5H,1-2H3
InChIKey: QNPULXSZXDVOJE-UHFFFAOYSA-N
DeepSMILES: COC=CC=O)ccC6=O))nccc6))C
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)c2ncccc21
Scaffold Graph/Node level: OC1CCC(O)C2NCCCC12
Scaffold Graph level: CC1CCC(C)C2CCCCC12
Functional groups: COC1=CC(=O)ccC1=O; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: Quinoline quinones
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Nicotinic acid alkaloids
NP Classifier Class: Pyridine alkaloids
Synonymous chemical names:
7-methoxy-2-mmethylquinoline-5,8-dione
External chemical identifiers:
CID:CID_10655754; ChEMBL:CHEMBL388378; ZINC:ZINC000028642180; SureChEMBL:SCHEMBL8580396
Chemical structure download


7-Methoxy-2-methylquinoline-5,8-dione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 203.2
Log P RDKit 1.3
Topological polar surface area (Å2) RDKit 56.26
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.18
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


7-Methoxy-2-methylquinoline-5,8-dione
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.689857


7-Methoxy-2-methylquinoline-5,8-dione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.62
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No