Phytochemical Database for Neurological Disease

Phytochemical Name : 2,3,4,6-Tetramethylphenol

Pubchem CID : 76719

Molecular formula: C10H14O

Molecular weight : 150.220

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

Synonymes : 2,3,4,6-Tetramethylphenol|Phenol, 2,3,4,6-tetramethyl-|Isodurol|3238-38-8|isodurenol|UNII-O8267G3UF3|O8267G3UF3|EINECS 221-799-4|SCHEMBL394530|CHEMBL4287899|DTXSID5062926|AKOS006272177|EN300-7691564|Q27285458

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H14O

Molecular weight (g/mol) : 150.220

Num. heavy atoms : 11

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.400

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 48.330

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 2.220

Log P_o/w (XLOGP3) : 3.020

Log P_o/w (WLOGP) : 2.630

Log P_o/w (MLOGP) : 2.760

Log P_o/w (SILICOS-IT) : 3.220

Consensus Log P_o/w : 2.770

Water Solubility

Log S (ESOL) : -3.080

Solubility : 1.26E-01 mg/ml; 8.36E-04 mol/l

Class : Soluble

Log S (Ali) : -3.110

Solubility : 1.17E-01 mg/ml; 7.76E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.350

Solubility : 6.68E-02 mg/ml; 4.45E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.571

BBB permeant : 0.320

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) : -1.647

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Cresols

Parent Level 1 : Para cresols