Phytochemical Database for Neurological Disease

Phytochemical Name : 2-(2-Methoxyphenoxy)phenol

Pubchem CID : 572803

Molecular formula: C13H12O3

Molecular weight : 216.230

Canonical SMILES : COC1=CC=CC=C1OC2=CC=CC=C2O

Synonymes : 2-(2-Methoxyphenoxy)phenol|21905-60-2|Phenol, o-(o-methoxyphenoxy)-|o-(o-Methoxyphenoxy)phenol|SCHEMBL6830290|DTXSID50341399|2-Hydroxy-2'-methoxy diphenyl ether

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H12O3

Molecular weight (g/mol) : 216.230

Num. heavy atoms : 16

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.080

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 61.470

Plasma TPSA : 38.690

Lipophilicity

Log P_o/w (iLOGP) : 2.570

Log P_o/w (XLOGP3) : 2.850

Log P_o/w (WLOGP) : 3.190

Log P_o/w (MLOGP) : 2.340

Log P_o/w (SILICOS-IT) : 2.560

Consensus Log P_o/w : 2.700

Water Solubility

Log S (ESOL) : -3.330

Solubility : 1.00E-01 mg/ml; 4.64E-04 mol/l

Class : Soluble

Log S (Ali) : -3.320

Solubility : 1.03E-01 mg/ml; 4.77E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.210

Solubility : 1.32E-02 mg/ml; 6.10E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.769

BBB permeant : 0.428

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.770

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Diphenylethers

Parent Level 1 : Diphenylethers