Phytochemical Database for Neurological Disease

Phytochemical Name : Tamarixinol

Pubchem CID : 171649

Molecular formula: C30H54O2

Molecular weight : 446.700

Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)OC)O

Synonymes : Tamarixinol|3-methoxy-5-tricosylphenol|119708-39-3|Phenol, 3-methoxy-5-tricosyl-|DTXSID60152554

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H54O2

Molecular weight (g/mol) : 446.700

Num. heavy atoms : 32

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.800

Num. rotatable bonds : 23

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 145.680

Plasma TPSA : 29.460

Lipophilicity

Log P_o/w (iLOGP) : 6.830

Log P_o/w (XLOGP3) : 13.710

Log P_o/w (WLOGP) : 10.160

Log P_o/w (MLOGP) : 6.720

Log P_o/w (SILICOS-IT) : 10.740

Consensus Log P_o/w : 9.630

Water Solubility

Log S (ESOL) : -9.870

Solubility : 6.06E-08 mg/ml; 1.36E-10 mol/l

Class : Poorly soluble

Log S (Ali) : -14.400

Solubility : 1.79E-12 mg/ml; 4.01E-15 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -11.120

Solubility : 3.39E-09 mg/ml; 7.59E-12 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.158

BBB permeant : 1.594

P-gp substrate : Yes

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) : -2.738

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Methoxyphenols