Phytochemical Database for Neurological Disease

Phytochemical Name : 2,2,2-Triethoxyethanol

Pubchem CID : 5322034

Molecular formula: C8H18O4

Molecular weight : 178.230

Canonical SMILES : CCOC(CO)(OCC)OCC

Synonymes : SCHEMBL4096745

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H18O4

Molecular weight (g/mol) : 178.230

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 7

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 45.020

Plasma TPSA : 47.920

Lipophilicity

Log P_o/w (iLOGP) : 2.550

Log P_o/w (XLOGP3) : 0.280

Log P_o/w (WLOGP) : 0.740

Log P_o/w (MLOGP) : 0.370

Log P_o/w (SILICOS-IT) : 0.690

Consensus Log P_o/w : 0.930

Water Solubility

Log S (ESOL) : -0.660

Solubility : 3.90E+01 mg/ml; 2.19E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.850

Solubility : 2.53E+01 mg/ml; 1.42E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.350

Solubility : 7.89E+00 mg/ml; 4.43E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.658

BBB permeant : -0.211

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.682

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Ortho esters

Parent Level 1 : Ortho esters