Phytochemical Database for Neurological Disease

Phytochemical Name : s-Allyl cysteine sulfoxide

Pubchem CID : 129668924

Molecular formula: C6H11NO3S2

Molecular weight : 209.300

Canonical SMILES : C=CCS(=O)OC(=O)C(CS)N

Synonymes : s-allyl cysteine sulfoxide

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H11NO3S2

Molecular weight (g/mol) : 209.300

Num. heavy atoms : 12

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 6

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 50.680

Plasma TPSA : 127.400

Lipophilicity

Log P_o/w (iLOGP) : 1.410

Log P_o/w (XLOGP3) : -0.270

Log P_o/w (WLOGP) : 0.500

Log P_o/w (MLOGP) : 0.150

Log P_o/w (SILICOS-IT) : -0.590

Consensus Log P_o/w : 0.240

Water Solubility

Log S (ESOL) : -0.570

Solubility : 5.61E+01 mg/ml; 2.68E-01 mol/l

Class : Very soluble

Log S (Ali) : -1.950

Solubility : 2.37E+00 mg/ml; 1.13E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.650

Solubility : 4.69E+01 mg/ml; 2.24E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 70.242

BBB permeant : -0.523

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) : -3.056

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives