IMPPAT Phytochemical information: 
7-Methylquinolin-8-ol

7-Methylquinolin-8-ol
Summary

SMILES: Cc1ccc2c(c1O)nccc2
InChI: InChI=1S/C10H9NO/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3
InChIKey: LUOZEWPJSYBORW-UHFFFAOYSA-N
DeepSMILES: Ccccccc6O))nccc6
Scaffold Graph/Node/Bond level: c1ccc2ncccc2c1
Scaffold Graph/Node level: C1CCC2NCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cnc; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Quinolines and derivatives
ClassyFire Subclass: 8-hydroxyquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
Synonymous chemical names:
8-quinolinol, 7-methyl
External chemical identifiers:
CID:CID_594448; ZINC:ZINC000001233329; SureChEMBL:SCHEMBL623096; MolPort-002-083-778
Chemical structure download


7-Methylquinolin-8-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 159.19
Log P RDKit 2.25
Topological polar surface area (Å2) RDKit 33.12
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 2
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 1
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
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-Methylquinolin-8-ol
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 1
Ghose filter RDKit Failed
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 0.639102


7-Methylquinolin-8-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -5.71
Number of PAINS structural alerts SwissADME 0
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