Phytochemical Database for Neurological Disease

Phytochemical Name : 2-[3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;hydron;dichloride

Pubchem CID : 46856306

Molecular formula: C12H18Cl2N4OS

Molecular weight : 337.300

Canonical SMILES : [H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-].[Cl-]

Synonymes : vitamin B1|AKOS015896335

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18Cl2N4OS

Molecular weight (g/mol) : 337.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 11

Fraction Csp3 : 0.420

Num. rotatable bonds : 4

Num. H-bond acceptors : 7

Num. H-bond donors : 3

Molar Refractivity : 84.960

Plasma TPSA : 104.150

Lipophilicity

Log P_o/w (iLOGP) : 0.000

Log P_o/w (XLOGP3) : 2.630

Log P_o/w (WLOGP) : -5.260

Log P_o/w (MLOGP) : 0.580

Log P_o/w (SILICOS-IT) : 2.540

Consensus Log P_o/w : 0.100

Water Solubility

Log S (ESOL) : -3.730

Solubility : 6.27E-02 mg/ml; 1.86E-04 mol/l

Class : Soluble

Log S (Ali) : -4.470

Solubility : 1.15E-02 mg/ml; 3.41E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.300

Solubility : 1.68E-01 mg/ml; 4.99E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.521

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) : -2.770

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Diazines

Subclass : Pyrimidines and pyrimidine derivatives

Parent Level 1 : Thiamines