Phytochemical Database for Neurological Disease

Phytochemical Name : 3-Methoxytyramine-betaxanthin

Pubchem CID : 135871118

Molecular formula: C18H20N2O6

Molecular weight : 360.400

Canonical SMILES : COC1=C(C=CC(=C1)CCN=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)O

Synonymes : 3-Methoxytyramine-betaxanthin|CHEBI:81319|C17754|Q27155257

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20N2O6

Molecular weight (g/mol) : 360.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.280

Num. rotatable bonds : 7

Num. H-bond acceptors : 8

Num. H-bond donors : 4

Molar Refractivity : 98.880

Plasma TPSA : 128.450

Lipophilicity

Log P_o/w (iLOGP) : 1.990

Log P_o/w (XLOGP3) : 1.380

Log P_o/w (WLOGP) : 0.970

Log P_o/w (MLOGP) : -2.170

Log P_o/w (SILICOS-IT) : 1.870

Consensus Log P_o/w : 0.810

Water Solubility

Log S (ESOL) : -2.650

Solubility : 8.02E-01 mg/ml; 2.23E-03 mol/l

Class : Soluble

Log S (Ali) : -3.680

Solubility : 7.52E-02 mg/ml; 2.09E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.540

Solubility : 1.03E+00 mg/ml; 2.86E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 33.182

BBB permeant : -1.300

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Methoxyphenols