Phytochemical Database for Neurological Disease

Phytochemical Name : 2,6-Diethylpyridine

Pubchem CID : 136745

Molecular formula: C9H13N

Molecular weight : 135.210

Canonical SMILES : CCC1=NC(=CC=C1)CC

Synonymes : 2,6-Diethylpyridine|935-28-4|Pyridine, 2,6-diethyl-|2,6-Diethyl-pyridine|2,6-diethyl pyridine|SCHEMBL45869|2,6-(C2H5)2-pyridine|DTXSID50239449|MFCD00049215|AKOS006272641|CS-W021526|SB52849|DS-18574|FT-0727645|J-507463

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H13N

Molecular weight (g/mol) : 135.210

Num. heavy atoms : 10

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.440

Num. rotatable bonds : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 43.780

Plasma TPSA : 12.890

Lipophilicity

Log P_o/w (iLOGP) : 2.310

Log P_o/w (XLOGP3) : 2.520

Log P_o/w (WLOGP) : 2.210

Log P_o/w (MLOGP) : 1.800

Log P_o/w (SILICOS-IT) : 2.920

Consensus Log P_o/w : 2.350

Water Solubility

Log S (ESOL) : -2.580

Solubility : 3.57E-01 mg/ml; 2.64E-03 mol/l

Class : Soluble

Log S (Ali) : -2.440

Solubility : 4.94E-01 mg/ml; 3.66E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.580

Solubility : 3.59E-02 mg/ml; 2.65E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.771

BBB permeant : 0.255

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) : -2.043

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pyridines and derivatives

Parent Level 1 : Pyridines and derivatives