Phytochemical Database for Neurological Disease

Phytochemical Name : Fenfangjine B

Pubchem CID : 102121498

Molecular formula: C37H40N2O7

Molecular weight : 624.700

Canonical SMILES : CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C=C7CC[N+]6(C)[O-])OC)O3)C=C5)O)OC

Synonymes : Fenfangjine B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C37H40N2O7

Molecular weight (g/mol) : 624.700

Num. heavy atoms : 46

Num. arom. heavy atoms : 24

Fraction Csp3 : 0.350

Num. rotatable bonds : 3

Num. H-bond acceptors : 8

Num. H-bond donors : 1

Molar Refractivity : 184.970

Plasma TPSA : 99.050

Lipophilicity

Log P_o/w (iLOGP) : 3.960

Log P_o/w (XLOGP3) : 5.860

Log P_o/w (WLOGP) : 5.460

Log P_o/w (MLOGP) : 1.740

Log P_o/w (SILICOS-IT) : 2.140

Consensus Log P_o/w : 3.830

Water Solubility

Log S (ESOL) : -7.590

Solubility : 1.59E-05 mg/ml; 2.55E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -7.710

Solubility : 1.21E-05 mg/ml; 1.94E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -10.240

Solubility : 3.58E-08 mg/ml; 5.73E-11 mol/l

Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.173

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Parent Level 1 : Lignans, neolignans and related compounds