Phytochemical Database for Neurological Disease

Phytochemical Name : Saikosaponin-a

Pubchem CID : 24728693

Molecular formula: C43H70O13

Molecular weight : 795.000

Canonical SMILES : CC1C(C(C(C(O1)COC2CCC3(C(C2CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)COC8C(C(C(C(O8)CO)O)O)O)O

Synonymes : saikosaponin-a

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C43H70O13

Molecular weight (g/mol) : 795.000

Num. heavy atoms : 56

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.950

Num. rotatable bonds : 8

Num. H-bond acceptors : 13

Num. H-bond donors : 8

Molar Refractivity : 204.890

Plasma TPSA : 207.990

Lipophilicity

Log P_o/w (iLOGP) : 5.010

Log P_o/w (XLOGP3) : 2.220

Log P_o/w (WLOGP) : 1.680

Log P_o/w (MLOGP) : -0.060

Log P_o/w (SILICOS-IT) : 1.450

Consensus Log P_o/w : 2.060

Water Solubility

Log S (ESOL) : -5.640

Solubility : 1.82E-03 mg/ml; 2.29E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.220

Solubility : 4.76E-04 mg/ml; 5.99E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -2.260

Solubility : 4.36E+00 mg/ml; 5.48E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 43.292

BBB permeant : -1.339

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

Parent Level 1 :