Phytochemical Database for Neurological Disease

Phytochemical Name : Fenfangjine F

Pubchem CID : 10781192

Molecular formula: C19H19NO3

Molecular weight : 309.400

Canonical SMILES : CN(C)CC(C1=CC2=C(C3=C1C=CC4=CC=CC=C43)OCO2)O

Synonymes : Fenfangjine F

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H19NO3

Molecular weight (g/mol) : 309.400

Num. heavy atoms : 23

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.260

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 90.960

Plasma TPSA : 41.930

Lipophilicity

Log P_o/w (iLOGP) : 3.250

Log P_o/w (XLOGP3) : 3.420

Log P_o/w (WLOGP) : 2.990

Log P_o/w (MLOGP) : 2.290

Log P_o/w (SILICOS-IT) : 3.460

Consensus Log P_o/w : 3.080

Water Solubility

Log S (ESOL) : -4.170

Solubility : 2.12E-02 mg/ml; 6.84E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.980

Solubility : 3.23E-02 mg/ml; 1.05E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.470

Solubility : 1.04E-03 mg/ml; 3.35E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.772

BBB permeant : 0.069

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.784

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : 6,6a-secoaporphines

Parent Level 1 : 6,6a-secoaporphines