Phytochemical Database for Neurological Disease

Phytochemical Name : (2R)-1-ethoxypropan-2-ol

Pubchem CID : 6999922

Molecular formula: C5H12O2

Molecular weight : 104.150

Canonical SMILES : CCOCC(C)O

Synonymes : (2R)-1-ethoxypropan-2-ol|609847-69-0|R-1-ethoxy-2-propanol|2-Propanol, 1-ethoxy-, (2R)-|Propylene glycol ethyl ether, (R)-|UNII-54746X9253|54746X9253|SCHEMBL6880828|(R)-propylene glycol ethyl ether|AKOS020829249|EN300-175909|Q27261178

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H12O2

Molecular weight (g/mol) : 104.150

Num. heavy atoms : 7

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 28.400

Plasma TPSA : 29.460

Lipophilicity

Log P_o/w (iLOGP) : 1.950

Log P_o/w (XLOGP3) : 0.190

Log P_o/w (WLOGP) : 0.400

Log P_o/w (MLOGP) : 0.230

Log P_o/w (SILICOS-IT) : 0.350

Consensus Log P_o/w : 0.620

Water Solubility

Log S (ESOL) : -0.410

Solubility : 4.08E+01 mg/ml; 3.91E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.370

Solubility : 4.47E+01 mg/ml; 4.30E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.610

Solubility : 2.58E+01 mg/ml; 2.48E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.585

BBB permeant : 0.063

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) : -3.404

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols