Phytochemical Database for Neurological Disease

Phytochemical Name : Bromelain

Pubchem CID : 74981710

Molecular formula: C39H66N2O29

Molecular weight : 1026.900

Canonical SMILES : CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O

Synonymes : AKOS040732666|FT-0623205

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C39H66N2O29

Molecular weight (g/mol) : 1026.900

Num. heavy atoms : 70

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.950

Num. rotatable bonds : 16

Num. H-bond acceptors : 29

Num. H-bond donors : 18

Molar Refractivity : 213.430

Plasma TPSA : 483.410

Lipophilicity

Log P_o/w (iLOGP) : 0.660

Log P_o/w (XLOGP3) : -11.650

Log P_o/w (WLOGP) : -12.150

Log P_o/w (MLOGP) : -10.780

Log P_o/w (SILICOS-IT) : -11.250

Consensus Log P_o/w : -9.030

Water Solubility

Log S (ESOL) : 2.320

Solubility : 2.15E+05 mg/ml; 2.09E+02 mol/l

Class : Highly soluble

Log S (Ali) : 2.390

Solubility : 2.50E+05 mg/ml; 2.43E+02 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : 8.740

Solubility : 5.63E+11 mg/ml; 5.48E+08 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -2.689

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 : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbohydrates and carbohydrate conjugates

Parent Level 1 : Oligosaccharides