PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : 5,7-Dimethylquinolin-6-ol
PCNDIDOT0930
Pubchem CID : 195484
Molecular formula: C11H11NO

Molecular weight : 173.210

Canonical SMILES : CC1=CC2=C(C=CC=N2)C(=C1O)C

Synonymes : 5,7-dimethylquinolin-6-ol|Phlegmariuine N|126552-19-0|Phlegmariuine-N|6-Hydroxy-5,7-dimethylquinoline|DTXSID50155211

Structure
3D structure 2D structure
195484
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H11NO
Molecular weight (g/mol) : 173.210
Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.180
Num. rotatable bonds : 0
Num. H-bond acceptors : 2
Num. H-bond donors : 1
Molar Refractivity : 53.700
Plasma TPSA : 33.120

Lipophilicity

Log Po/w (iLOGP) : 1.920
Log Po/w (XLOGP3) : 2.560
Log Po/w (WLOGP) : 2.560
Log Po/w (MLOGP) : 1.780
Log Po/w (SILICOS-IT) : 2.900
Consensus Log Po/w : 2.340

Water Solubility

Log S (ESOL) : -3.100
Solubility : 1.39E-01 mg/ml; 8.02E-04 mol/l
Class : Soluble
Log S (Ali) : -2.900
Solubility : 2.16E-01 mg/ml; 1.25E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.900
Solubility : 2.20E-02 mg/ml; 1.27E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.368
BBB permeant : 0.428
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.387

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Quinolines and derivatives
Subclass : Hydroxyquinolines
Parent Level 1 : Hydroxyquinolines