Phytochemical Database for Neurological Disease

Phytochemical Name : 1,4-Dimethoxy-2,3-dimethylbenzene

Pubchem CID : 148299

Molecular formula: C10H14O2

Molecular weight : 166.220

Canonical SMILES : CC1=C(C=CC(=C1C)OC)OC

Synonymes : 1,4-Dimethoxy-2,3-dimethylbenzene|39021-83-5|Benzene, 1,4-dimethoxy-2,3-dimethyl-|1,4-DIMETHOXY-2,3-DIMETHYL-BENZENE|SCHEMBL1635785|DTXSID80192290|MFCD00094721|AKOS006271571|AS-61618|CS-0153602|D82370

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H14O2

Molecular weight (g/mol) : 166.220

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.400

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 49.360

Plasma TPSA : 18.460

Lipophilicity

Log P_o/w (iLOGP) : 2.550

Log P_o/w (XLOGP3) : 2.590

Log P_o/w (WLOGP) : 2.320

Log P_o/w (MLOGP) : 2.100

Log P_o/w (SILICOS-IT) : 2.770

Consensus Log P_o/w : 2.460

Water Solubility

Log S (ESOL) : -2.740

Solubility : 3.02E-01 mg/ml; 1.82E-03 mol/l

Class : Soluble

Log S (Ali) : -2.630

Solubility : 3.93E-01 mg/ml; 2.36E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.420

Solubility : 6.33E-02 mg/ml; 3.81E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.603

BBB permeant : 0.260

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) : -1.669

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Methoxybenzenes

Parent Level 1 : Dimethoxybenzenes