PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 6-Methyl-2-phenylquinoline
PCNDIDOT1003
Pubchem CID : 33792
Molecular formula: C16H13N

Molecular weight : 219.280

Canonical SMILES : CC1=CC2=C(C=C1)N=C(C=C2)C3=CC=CC=C3

Synonymes : 6-METHYL-2-PHENYLQUINOLINE|27356-46-3|Quinoline, 6-methyl-2-phenyl-|6-Methyl-2-phenyl-quinoline|SOLVENTBLUE36|2-phenyl-6-methyl-quinoline|6-Methyl-2-phenylquinoline #|CHEMBL459923|SCHEMBL8830006|DTXSID60181788|AKOS016002921|AC-9586|SB70542|FT-0761802|A26314|AN-829/42535952

Structure
3D structure 2D structure
33792
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H13N
Molecular weight (g/mol) : 219.280
Num. heavy atoms : 17
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.060
Num. rotatable bonds : 1
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 72.150
Plasma TPSA : 12.890

Lipophilicity

Log Po/w (iLOGP) : 2.840
Log Po/w (XLOGP3) : 4.260
Log Po/w (WLOGP) : 4.210
Log Po/w (MLOGP) : 3.530
Log Po/w (SILICOS-IT) : 4.540
Consensus Log Po/w : 3.870

Water Solubility

Log S (ESOL) : -4.510
Solubility : 6.72E-03 mg/ml; 3.06E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.240
Solubility : 1.25E-02 mg/ml; 5.72E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.610
Solubility : 5.36E-05 mg/ml; 2.44E-07 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.758
BBB permeant : 0.493
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.270

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 : Phenylquinolines
Parent Level 1 : Phenylquinolines