Phytochemical Database for Neurological Disease

Phytochemical Name : 4,8-Dimethylquinoline

Pubchem CID : 34222

Molecular formula: C11H11N

Molecular weight : 157.210

Canonical SMILES : CC1=C2C(=CC=C1)C(=CC=N2)C

Synonymes : 4,8-Dimethylquinoline|13362-80-6|Quinoline, 4,8-dimethyl-|Quinoline, dimethyl-|DIMETHYLQUINOLINE|UNII-90Z5HA71DP|90Z5HA71DP|28351-04-4|4,8-dimethyl-quinoline|4,8-Dimethylquinoline #|SCHEMBL2607397|DTXSID60928211|AKOS006370715|SB68007|Q27271353

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H11N

Molecular weight (g/mol) : 157.210

Num. heavy atoms : 12

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.180

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 51.670

Plasma TPSA : 12.890

Lipophilicity

Log P_o/w (iLOGP) : 2.200

Log P_o/w (XLOGP3) : 2.920

Log P_o/w (WLOGP) : 2.850

Log P_o/w (MLOGP) : 2.440

Log P_o/w (SILICOS-IT) : 3.420

Consensus Log P_o/w : 2.770

Water Solubility

Log S (ESOL) : -3.270

Solubility : 8.42E-02 mg/ml; 5.36E-04 mol/l

Class : Soluble

Log S (Ali) : -2.850

Solubility : 2.21E-01 mg/ml; 1.41E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.460

Solubility : 5.44E-03 mg/ml; 3.46E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.731

BBB permeant : 0.370

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) : -1.562

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolines and derivatives

Parent Level 1 : Quinolines and derivatives